Basic information
- CAS
6221-99-4- Standard SMILES
CCCCCCCCCCCCCCCCOC(=O)CCC- InChIKey
NJVKAQGGBANCKG-UHFFFAOYSA-N- Molecular formula
- C20H40O2
- Average molar mass
- 312.5 g/mol
- Monoisotopic mass
- 312.30283051
Overview
Hexadecyl butyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Hexadecyl butyrate
- IUPAC
- hexadecyl butanoate
- English name
- Hexadecyl butyrate
- Molecular formula
- C20H40O2
- Molecular weight
- 312.5304
Names & synonyms
Hexadecyl butyratehexadecyl butanoatecetyl butyrateButanoic acid, hexadecyl ester6221-99-4n-Hexadecyl butyrateK61DJ5AI3NUNII-K61DJ5AI3NButyric acid, hexadecyl esterWE(16:0/4:0)Hexadecyl butyrate #SCHEMBL334051
Show more names
SCHEMBL8896165SCHEMBL8896172DTXSID10334828CHEBI:179719NJVKAQGGBANCKG-UHFFFAOYSA-NLMFA07010428SFE 16:0/4:0Q27896020
Database identifiers
- CAS
6221-99-4- PubChem CID
- 522033
- DTXSID
DTXSID10334828- ChEBI
CHEBI:179719- UNII
- K61DJ5AI3N
Properties
Computed structural properties
- XLogP
- 8.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 18
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Physicochemical properties
- Melting point
- -16 °C · -16°C (estimate)
- Boiling point
- 352.43 °C · 352.43°C (estimate)
- Density
- 0.8739 · 0.8739 (estimate)
- refractive index
- 1.4306 · 1.4306 (estimate)
- FDA UNII
- 61 DJ5AI3N · K61DJ5AI3N
Chemistry & industry
Suppliers2 total
吉良化学21-62165282 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
Additional notes
DefinitionChEBI: Hexadecyl butyrate is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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