octane
CAS No.: 111-65-9 Formula: C8H18 Molecular Weight: 114.22900
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octane

CAS No.: 111-65-9 Formula: C8H18 Molecular Weight: 114.22900
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Description

Octane is a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (isooctane) is used as one of the standard values in the octane rating scale.
Octane is a component of gasoline (petrol). As with all low molecular weight hydrocarbons, octane is volatile and very flammable.

Basic Info

Chemical Name octane
Synonyms

Octane; Ottani; Oktan; n-Octane,AcroSeal,Extra Dry; Oatane; Oktanen; n-Octan; n-C8H18; Octan; N-OCTANE; Expand

CAS No. 111-65-9
Molecular Formula C8H18
Molecular Weight 114.22900
PSA 0.00000
LogP 3.36680

Properties

Appearance & Physical State clear, colorless Liquid
Density 0.708
Boiling Point 125-127ºC
Melting Point -57ºC
Flash Point 13ºC
Refractive Index 1.3965-1.3985
Water Solubility 0.0007 g/L (20 ºC)
Stability Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with oxidizing agents.
Storage Condition Flammables area
Vapor Density 3.9 (vs air)
Vapor Pressure 11 mm Hg ( 20 °C)

Safety Info

RTECS RG8400000
Hazard Class 3
Safety Statements S16-S29-S33-S60-S61-S62-S9
HS Code 2901100000
WGK Germany 1
Packing Group II
RIDADR UN 1262
Risk Statements R11; R38; R50/53; R65; R67
Hazard Codes F; Xn; N
Hazard Declaration H225; H304; H315; H336; H410
Signal Word Danger
Symbol GHS02, GHS07, GHS08, GHS09
Caution Statement P210; P273; P301 + P310; P304 + P340 + P312; P331; P391
SDS Version: 1.0 Expand

SDS Version: 1.0

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name octane

1.2 Other means of identification

Product number -
Other names Octane

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Fuels and fuel additives,Intermediates,Paint additives and coating additives not described by other categories,Solvents (which become part of product formulation or mixture)
Uses advised against no data available

1.4 Supplier's details

Company XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Aspiration hazard, Category 1

Specific target organ toxicity – single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H315 Causes skin irritation

H304 May be fatal if swallowed and enters airways

H336 May cause drowsiness or dizziness

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P331 Do NOT induce vomiting.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
octane octane 111-65-9 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. Rinse skin with plenty of water or shower.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Do NOT induce vomiting. Give nothing to drink. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Inhalation of concentrated vapor may cause irritation of respiratory tract, depression, and pulmonary edema. Liquid can cause irritation of eyes and (on prolonged contact) irritation and cracking of skin. Ingestion causes irritation of mouth and stomach. Aspiration causes severe lung irritation, rapidly developing pulmonary edema, and central nervous system excitement, followed by depression. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Aliphatic hydrocarbons and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.

5.2 Specific hazards arising from the chemical

Behavior in Fire: Vapor is heavier than air and may travel a considerable distance to a source of ignition and flash back. (USCG, 1999)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Evacuate danger area! Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Personal protection: self-contained breathing apparatus.

6.3 Methods and materials for containment and cleaning up

Evacuate danger area! Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Personal protection: self-contained breathing apparatus.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Fireproof. Separated from strong oxidants. Cool. Ventilation along the floor.Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 10 Hour Time-Weighted Average: 75 ppm (350 mg/cu m).

Recommended Exposure Limit: 15 Minute Ceiling Value: 385 ppm (1800 mg/cu m).

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state clear, colorless Liquid
Colour Colorless liquid
Odour Gasoline-like
Melting point/ freezing point -57°C(lit.)
Boiling point or initial boiling point and boiling range 125-127°C(lit.)
Flammability Class IB Flammable Liquid: Fl.P. below 22.78°C and BP at or above 37.78°C.Highly flammable.
Lower and upper explosion limit / flammability limit Lower flammable limit: 1.0% by volume; Upper flammable limit: 6.5% by volume.
Flash point 13°C
Auto-ignition temperature 220°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 0.5151 cP at 25°C
Solubility In water:0.0007 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow = 5.18
Vapour pressure 11 mm Hg ( 20 °C)
Density and/or relative density 0.703g/mLat 25°C(lit.)
Relative vapour density 3.9 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

A very dangerous fire hazard and severe explosion hazard when exposed to heat, flame, or oxidizers.The vapour is heavier than air and may travel along the ground; distant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.May be incompatible with strong oxidizing agents like nitric acid. Charring may occur followed by ignition of unreacted material and other nearby combustibles. In other settings, mostly unreactive. Not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents. When heated sufficiently or when ignited in the presence of air, oxygen or strong oxidizing agents, burns exothermically to produce mostly carbon dioxide and water.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Strong oxidizers.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: Researchers/ have investigated the toxic effects of the inhalation of ... acute levels of n-octane. The rats were exposed to n-octane of 0, 2.34, 11.68 and 23.36 mg/L /once for 4 hr/ (n = 5 rats/group/gender) in an acute inhalation test ... The LC50 for the acute inhalation toxicity of n-octane was determined to exceed 23.36 mg/L ... .[Sung JH et al; Saf Health Work. 1(2):192-200 (2010).] Full text: PMC3430896
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water Flea) age 4-6 days, length 1.5 mm; Conditions: freshwater, static, 23°C, pH 6-7, dissolved oxygen 5-9 mg/L; Concentration: 3.3 mmol/cu m for 48 hr (95% confidence interval: 2.7-4 mmol/cu m); Effect: intoxication, immobilization /> or =97% purity
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

The degradation of n-alkanes by microorganisms is similar to the degradation of fatty acids. The terminal methyl group is enzymatically oxidized by incorporation of molecular oxygen by a monooxygenase producing a primary alcohol with further oxidation to an acid group, although involvement of a dioxygenase is also postulated. Once the fatty acid is produced, it is degraded into 2-carbon units via the beta oxidation pathway. ... Another pathway for n-alkane degradation that is encountered less often is the oxidation of both terminal carbons to form a dioic acid with subsequent beta oxidation. Subterminal oxidation of the 2-carbon atom is seen mainly in C3-C6 alkanes, although it does occur in longer chain alkanes also. ... A dehydrogenation of the n-alkane may also occur yielding an alkene which is then converted to an alcohol, although there is little evidence for this theory. Some microorganisms have been shown to have both terminal and subterminal oxidation, each having very different rates of activity. The different chain lengths of n-alkanes are degraded to different extents ... At chain lengths greater than C6 the degradability generally increases until about C11-C12. /In a study comparing/ ... growth on long and short chain alkanes by some bacteria ... the initial oxygenase had a broad specificity and would oxidize C1-C8 alkanes ... /but/ cells grown on C4-C8 alkanes did not oxidize the shorter chain alkanes to a significant extent. ... /n-Alkanes/

12.3 Bioaccumulative potential

An estimated BCF of 1200 was calculated in fish for n-octane(SRC), using a log Kow of 5.18(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high(SRC).

12.4 Mobility in soil

The Koc of n-octane is estimated as 3.1X10+4(SRC), using a log Kow of 5.18(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-octane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.04 and log 3.49 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4). Gaseous transport of volatile n-octane in unsaturated porous media was shown to be influenced by air-water interfacial adsorption and water-partitioning(5). Sorption of n-octane from air to snow was measured, resulting in a sorption coefficient of log -4.41 cu m/sq m at -6.8°C(6).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN1262 IMDG: UN1262 IATA: UN1262

14.2 UN Proper Shipping Name

ADR/RID: OCTANES
IMDG: OCTANES
IATA: OCTANES

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
octane octane 111-65-9 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS Expand
1H NMR : 90 MHz in CDCl3Expand

NMR Spectrum 1H NMR : 90 MHz in CDCl3

Collapse

C8 H18 0.04 ml : 0.5 ml CDCl3
octane

Assign. Shift(ppm)
A 1.26
B 0.88

IR : CCl4 solutionExpand
Mass spectrum (electron ionization)Expand
Raman : 4880 A,100M,liquidExpand
Exposure Route Type of Test Species Observed Dose/Duration Toxic Effects
Inhalation LC50 - Lethal concentration, 50 percent kill Rodent - rat 118 gm/m3/4H 1.Details of toxic effects not reported other than lethal dose value
Intravenous LDLo - Lowest published lethal dose Rodent - mouse 428 mg/kg 1.Behavioral-altered sleep time (including change in righting reflex)
Intraperitoneal TDLo - Lowest published toxic dose Rodent - rat 5 mg/kg/7D-I 1.Liver-changes in liver weight
2.Biochemical-Enzyme inhibition, induction, or change in blood or tissue levels-phosphatases
3.Biochemical-Enzyme inhibition, induction, or change in blood or tissue levels-other oxidoreductases
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