Methyl triacontanate
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Basic information
- CAS
629-83-4- Standard SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC- InChIKey
BIRUBGLRQLAEFF-UHFFFAOYSA-N- Molecular formula
- C31H62O2
- Average molar mass
- 466.8 g/mol
- Monoisotopic mass
- 466.47498122
Overview
Triacontanoic acid methyl ester is a fatty acid methyl ester.
Names & identifiers
- Preferred name
- Methyl triacontanate
- IUPAC
- methyl triacontanoate
- English name
- METHYL MELISSATE
- Molecular formula
- C31H62O2
- Molecular weight
- 466.82
Names & synonyms
METHYL TRIACONTANOATE629-83-4Methyl triacontanateMethyl melissateMelissic acid methyl esterEINECS 211-113-1DTXSID30212078NSC 20743RefChem:818107DTXCID30134569211-113-1TRIACONTANOIC ACID METHYL ESTER
Show more names
MethyltriacontanatMethylTriacontanoteMETHYL N-TRIACONTANATETriacontanoicacid,methylMethyl Triacontanate >
Methyl melissicateTriacontanoic acid, methyl esterMFCD00042897n-Triacontanoic Acid Methyl EsterMETHYLTRIACONTANOATEorb2943965SCHEMBL29751632CHEBI:151125
Database identifiers
- CAS
629-83-4- PubChem CID
- 12400
- DTXSID
DTXSID30212078- ChEBI
CHEBI:151125- EC Number
- 211-113-1
- Nikkaji
- J109.460B
Properties
Computed structural propertiesFilling in
- XLogP
- 15.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 29
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 366
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 70 · 70-73 °C
- Boiling point
- 475.8 · 475.8±8.0 °C(Predicted)
- Density
- 0.858 · 0.858±0.06 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- 2 · 2-8°C
- solubility
- 25 mg/mL; · DMF: 25 mg/mL; DMF:PBS (pH 7.2)(1:3): 0.25 mg/mL; DMSO: 10 mg/mL; Ethanol: 25 mg/mL
- form
- Liquid
- color
- White to Almost white
- CAS DataBase Reference
- 629 · 629-83-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
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 ClassificationNot Classified
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 1
- hs_code
- 2915.90.5050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl melissate is an organic compound commonly used as a flavoring and food additive. It can be used to prepare flavors and food seasonings with various flavors, and is widely used in food, flavors and cosmetics. In addition, this compound is also used as a substrate or intermediate in some biochemical reactions.
Additional notes
DefinitionChEBI: Triacontanoic acid methyl ester is a fatty acid methyl ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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