hexanal
CAS No.: 66-25-1 Formula: C6H12O Molecular Weight: 100.15900
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hexanal

CAS No.: 66-25-1 Formula: C6H12O Molecular Weight: 100.15900
Suppliers: All (43) China Suppliers (43) Price Available (16) Contractor (4)

Description

Hexanal, or hexanaldehyde, is an alkyl aldehyde used in the flavor industry to produce fruity flavors. Its scent resembles freshly cut grass, like cis-3-hexenal.
Synthesis of Hexanal was published in 1907 by P. Bagard.

Basic Info

Chemical Name hexanal
Synonyms

Hexanal; Hexaldehyde; Hexanaldehyde; Caproaldehyde; Caproic aldehyde; hexyl aldehyde; n-Hexanal; Capronaldehyde; Aldehyde C-6; n-Caproaldehyde; Expand

CAS No. 66-25-1
Molecular Formula C6H12O
Molecular Weight 100.15900
PSA 17.07000
LogP 1.76560

Properties

Appearance & Physical State colorless liquid
Density 0.815
Boiling Point 130-131ºC
Melting Point -56ºC
Flash Point 32ºC
Refractive Index 1.402-1.407
Water Solubility 4.8 g/L (20 ºC)
Stability Stable. Flammable. Incompatible with oxidizing agents, strong bases, strong reducing agents.
Storage Condition 2-8ºC
Vapor Density >1 (vs air)
Vapor Pressure 10 mm Hg ( 20 °C)

Safety Info

RTECS MN7175000
Hazard Class 3
Safety Statements S16-S26-S37/39
HS Code 2912190090
Packing Group III
WGK Germany 1
RIDADR UN 1207
Risk Statements R10
Hazard Codes Xi
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SDS 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 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name hexanal

1.2 Other means of identification

Product number -
Other names Hexanal

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Fragrances
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
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 3

Eye irritation, Category 2A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H319 Causes serious eye irritation

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.

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.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

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

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
hexanal hexanal 66-25-1 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

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

Ingestion causes irritation of mouth and stomach. Contact with vapor or liquid irritates eyes. Liquid irritates skin. (USCG, 1999)

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

/SRP:/ 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 as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on 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. /Aldehydes and Related Compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.

5.2 Specific hazards arising from the chemical

Behavior in Fire: Vapor is heavier than air and may travel 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

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Accidental Release Measures. Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Methods and materials for containment and cleaning up: Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations.

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

Conditions for safe storage, including any incompatibilities: 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. Recommended storage temperature 2-8°C Storage class (TRGS 510): Flammable liquids.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

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 colorless liquid
Colour Colorless liquid
Odour Characteristic fruity odor (on dilution)
Melting point/ freezing point 163°C(lit.)
Boiling point or initial boiling point and boiling range 131°C
Flammability no data available
Lower and upper explosion limit / flammability limit Upper explosion limit: 7.5 %(V). Lower explosion limit: 1 %(V).
Flash point 32°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH Acid value (max): 10.0
Kinematic viscosity no data available
Solubility In water:4.8 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log kow = 1.78
Vapour pressure 10 mm Hg ( 20 °C)
Density and/or relative density 0.815
Relative vapour density >1 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Chemical stability: Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Dangerous fire hazard when exposed to heat or flame.HEXALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. May attack some forms of plastics (USCG, 1999).

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Incompatible materials: Oxidizing agents, Strong bases, Strong reducing agents, ... .

10.6 Hazardous decomposition products

Special hazards arising from the substance or mixture: Carbon oxides.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 4890 mg/kg
  • Inhalation: no data available
  • 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: LC50; Species: Pimephales promelas (Fathead minnow, age 31, 33 days, mean length 23.0 mm, mean weight 0.180 g); Conditions: flow-through bioassay with measured concentrations, 24.2°C, dissolved oxygen 6.8 mg/L, hardness 45.6 mg/L calcium carbonate, alkalinity 50.6 mg/L calcium carbonate, and pH 7.40; Concentration: 14.0 mg/L for 96 hr (95% confidence limit 12.0-16.5 mg/L) /99% purity
  • Toxicity to daphnia and other aquatic invertebrates: LC50; Species: Daphnia magna (Water Flea) age < or =24 hr; Conditions: freshwater, flow through, 22-23°C, pH 6.9-7.6, dissolved oxygen 7.3-8.2 mg/L; Concentration: >22000 ug/L for 24 hr /99% purity
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: The straight chain aldehyde structure of hexaldehyde would suggest rapid biodegradation(1). Hexaldehedye, present at 100 mg/L, reached 50% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test (2).

12.3 Bioaccumulative potential

An estimated BCF of 7 was calculated in fish for hexaldehyde(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have high mobility in soil.

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: UN1207 IMDG: UN1207 IATA: UN1207

14.2 UN Proper Shipping Name

ADR/RID: HEXALDEHYDE
IMDG: HEXALDEHYDE
IATA: HEXALDEHYDE

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

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
hexanal hexanal 66-25-1 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 Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 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
13C NMR : in CDCl3Expand

NMR Spectrum 13C NMR : in CDCl3

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C6 H12 O 0.5 ml : 1.5 ml CDCl3
hexanal

ppm Int. Assign.
202.87 510 1
43.92 975 2
31.40 980 3
22.47 1000 4
21.84 985 5
13.88 940 6

IR : liquid filmExpand
Mass spectrum (electron ionization)Expand
Raman : 4880 A,200 M,liquidExpand
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