Methyl Hexacosanoate
Basic information
- CAS
5802-82-4- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC- InChIKey
VHUJBYYFFWDLNM-UHFFFAOYSA-N- Molecular formula
- C27H54O2
- Average molar mass
- 410.7 g/mol
- Monoisotopic mass
- 410.41238096
Overview
Methyl Hexacosanoate is a fatty acid methyl ester.
Names & identifiers
- Preferred name
- Methyl Hexacosanoate
- IUPAC
- methyl hexacosanoate
- English name
- Methyl hexacosanoate
- Molecular formula
- C27H54O2
- Molecular weight
- 410.72
Names & synonyms
METHYL HEXACOSANOATE5802-82-4Hexacosanoic acid, methyl esterEINECS 227-355-6DTXSID80206745RefChem:817770DTXCID10129236227-355-6Hexacosanoic acid methyl esterCerotic acid methyl esterCHEBI:192288MFCD00042895
Show more names
HexacosanoicMETHYL CEROTATEC26:0 METHYL ESTERMethylhexacosanoatMethyl n-hexacosanoateMETHYL HEXACOSANOATE, STANDARD FOR GCHexacosanoic acid-methyl ester 10 μg/mL in Methyl-tert-butyl ether
AKOS015903232Methyl hexacosanoate, analytical standardBP-29849HY-134127CS-0138229Methyl hexacosanoate, >=99% (capillary GC)Hexacosanoic acid-methyl ester 10 microg/mL in Methyl-tert-butyl ethermethylhexacosanoate
Database identifiers
- CAS
5802-82-4- PubChem CID
- 22048
- DTXSID
DTXSID80206745- ChEBI
CHEBI:192288- UNII
- G85MYW3QLN
- EC Number
- 227-355-6
- Nikkaji
- J141.899H
Properties
Computed structural properties
- XLogP
- 13.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 25
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionWhite crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 63 · 63-66 °C
- Boiling point
- 430.64 °C · 430.64°C (rough estimate)
- Density
- 0.8784 · 0.8784 (rough estimate)
- refractive index
- 1.4301 · 1.4301
- storage temp.
- 2 · 2-8°C
- solubility
- 0.5 mg/ml; · Ethanol: 0.5 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
- form
- Liquid
- BRN
- 1800770 · 1800770
- InChI
- 1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
- InChIKey
- VHUJBYYFFWDLNM-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.
Not Classified
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationHexacosanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesHexacosanoic Acid Methyl Ester is the methyl ester derivative of Hexacosanoic Acid (H290910) and is reported to be a grape constituent.
UsesIntermediate in special synthesis, medical research, reference standard for gas chromatography.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionThe methyl ester of cerotic acid.
Suppliers
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Related reactions
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Compound notes
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