Basic information
- CAS
929-77-1- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC- InChIKey
QSQLTHHMFHEFIY-UHFFFAOYSA-N- Molecular formula
- C23H46O2
- Average molar mass
- 354.6 g/mol
- Monoisotopic mass
- 354.34978071
Overview
Methyl behenate is a fatty acid methyl ester.
Names & identifiers
- Preferred name
- Methyl behenate
- IUPAC
- methyl docosanoate
- English name
- Behenic acid methyl ester
- Molecular formula
- C23H46O2
- Molecular weight
- 354.61
Names & synonyms
Methyl behenateMethyl docosanoate929-77-1Docosanoic acid, methyl esterBehenic acid methyl esterBEHENIC ACID, METHYL ESTERHSDB 272404KBO9R771EINECS 213-207-8NSC 158426AI3-36456DOCOSANOIC ACID,METHYL ESTER
Show more names
C22MethyldocosanoatDOCOSANOIC ACID METHYL ESTERKemester 9022Methyl beheteC22:0 METHYL ESTERBehenic acid methyl
NSC-158426DTXSID6029206BEHENIC ACID METHYL ESTER [MI]BEHENIC ACID, METHYL ESTER [HSDB]RefChem:817636METHYL BEHENATE [INCI]DTXCID709206213-207-8
Database identifiers
- CAS
929-77-1- PubChem CID
- 13584
- DTXSID
DTXSID6029206- ChEBI
CHEBI:143586- UNII
- 04KBO9R771
- EC Number
- 213-207-8
- Nikkaji
- J45.236J
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 21
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 263
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
CosmeticsSkin conditioning; Humectant
LogP10.2
Color/FormNEEDLES FROM ACETONE
SolubilityINSOL IN WATER; SOL IN ALCOHOL, ETHER
Boiling Point224-225 °C @ 15 MM HG
Melting Point54 °C
Vapor Pressure0.0000013 [mmHg]
Refractive IndexINDEX OF REFRACTION: 1.4339 @ 60 °C/D
Physical DescriptionSolid; [HSDB] White powder; [MSDSonline]
Collision Cross Section
156.13 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
155.6 Ų [M-H]-
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (6 of 9) of all reports.
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Docosanoic acid, methyl ester
Docosanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29159000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Skin conditioning; Humectant
General Manufacturing InformationDocosanoic acid, methyl ester: ACTIVE
Applications
DescriptionDocosanoic acid methyl ester is an ester form of docosanoic acid . It has been found in soybean, corn, sunflower, and canola oils, as well as beef fat, used in the production of biodiesel.
UsesDocosanoic Acid Methyl Ester is a long chain fatty acid, existing as a wax and is found in sunflower seeds. It can be used in biodiesel production.
UsesMethyl Docosanoate is a long chain fatty acid, existing as a wax and is found in sunflower seeds. It can be used in biodiesel production.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
8 records
Compound notes
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