behenic acid
CAS No.: 112-85-6 Formula: C22H44O2 Molecular Weight: 340.58400
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behenic acid

CAS No.: 112-85-6 Formula: C22H44O2 Molecular Weight: 340.58400
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Description

Behenic acid (also docosanoic acid) is a carboxylic acid, the saturated fatty acid with formula C21H43COOH. In appearance, it consists of white to cream color crystals or powder with a melting point of 80°C and boiling point of 306°C.

Basic Info

Chemical Name behenic acid
Synonyms

Docosanoic acid; docosanic acid; Hydrofol Acid 560; Glycon B-70; Docosoic acid; Behenic acid; N-DOCOSANOIC ACID; Hydrofol 2022-55; Expand

CAS No. 112-85-6
Molecular Formula C22H44O2
Molecular Weight 340.58400
PSA 37.30000
LogP 7.89290

Properties

Appearance & Physical State white to cream crystals or powder
Density 0.881 g/cm3
Boiling Point 306ºC (60 mmHg)
Melting Point 80-82ºC
Flash Point 306°C/60mm
Refractive Index 1.427 (20ºC)
Stability Stable. Combustible. Incompatible with bases, oxidizing agents, reducing agents.
Storage Condition 2-8ºC
Vapor Pressure 7.66E-07mmHg at 25°C

Safety Info

Hazard Class 6.1
Safety Statements S24/25
HS Code 2915900090
Packing Group II
WGK Germany -
Risk Statements R36/37/38
SDS 1.0 Expand

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 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name behenic acid

1.2 Other means of identification

Product number -
Other names Docosanoic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Surfactants
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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

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
behenic acid behenic acid 112-85-6 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

no data available

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. /Organic acids and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

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

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

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

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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 white to cream crystals or powder
Colour Waxy solid
Odour no data available
Melting point/ freezing point 173°C(lit.)
Boiling point or initial boiling point and boiling range 306°C/60mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 140°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility 0.102 g are sol in 100 g of 90% ethanol at 17°C;0.218 g are sol in 100 ml of 91.5% ethanol at 25°C; 0.116 g are sol in 100 ml of 86.2% ethanol at 25°C; 0.011 g are sol in 100 ml of 63.07% ethanol at 25°C; 0.1922 g are sol in 100 g of ether at 16°C
Partition coefficient n-octanol/water (log value) log Kow = 9.91 (est)
Vapour pressure 7.66E-07mmHg at 25°C
Density and/or relative density 0.881 g/cm3
Relative vapour density no data available
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

Combustible

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rats oral >2,000 mg/kg /Purity 85.9 %; Impurities: (C14-C20) fatty acids 10.9 %, C24 fatty acid 2.3 %/
  • 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: no data available
  • Toxicity to daphnia and other aquatic invertebrates: EC50 Daphnia magna (water flea) >5.00 mg/L/48 hr; Conditions: static, 20.4 to 20.7°C, pH=7.7 to 7.9; Effect: immobilization. /Purity 96.5%
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: During a 29-day incubation period of freshwater from the Tama River, Japan, docosanoic acid displayed a first order rate biodegradation constant of 0.41/day(1), suggesting a half-life of approximately 1.7 days(SRC). Docosanoic acid added at a concentration of 20 mg/L, exhibited a 69% of theoretical BOD using the modified closed bottle Blok test using a sewage inoculum and incubated for 28 days(2). Sodium-docosanate had a 5-day BOD of 43% and a 10-day BOD of 75% using a closed bottle screening test(3).

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated in fish for docosanoic acid(SRC), using an estimated log Kow of 9.91(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

Using a structure estimation method based on molecular connectivity indices(1), the Koc of undissociated docosanoic acid can be estimated to be 1.4X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that docosanoic acid is expected to be immobile in soil(SRC). The estimated pKa of docosanoic acid is 4.7(3), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

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: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.2 UN Proper Shipping Name

ADR/RID: unknown
IMDG: unknown
IATA: unknown

14.3 Transport hazard class(es)

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.4 Packing group, if applicable

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

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
behenic acid behenic acid 112-85-6 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 Not 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 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
13C NMR : in CDCl3Expand

NMR Spectrum 13C NMR : in CDCl3

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C22 H44 O2 saturated in CDCl3
docosanoic acid

ppm Int. Assign.
180.26 65 1
34.12 80 2
31.98 105 3
29.74 1000 4 *
29.48 160 5 *
29.42 165 6 *
29.28 155 7 *
29.12 120 8 *
24.72 105 9
22.73 115 10
14.12 95 11

IR : KBr discExpand
Mass Expand

GC Analysis

Total 4 Documents >>
Column type Active phase Temperature (°C) Retention Index (I) Temperature Control Method
Capillary HP-5MS - 2567. custom temperature program
Capillary HP-5 MS - 2564. temperature ramp
Capillary HP-5 - 2569. temperature ramp
Capillary HP-5 MS - 2564. temperature ramp
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