Cetyl hexanoate
Basic information
- CAS
14331-11-4- Standard SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCC- InChIKey
SDPBXXCJVDQPIQ-UHFFFAOYSA-N- Molecular formula
- C22H44O2
- Average molar mass
- 340.6 g/mol
- Monoisotopic mass
- 340.33413064
Overview
Hexadecyl hexanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Cetyl hexanoate
- IUPAC
- hexadecyl hexanoate
Names & synonyms
Hexadecyl hexanoatecetyl hexanoateCetyl caproateHexanoic acid, hexadecyl ester1-Hexadecyl caproate1-Hexadecanol, hexanoateUNII-67I3DL9WQR67I3DL9WQR14331-11-4DTXSID30162382WE(16:0/6:0)RefChem:124714
Show more names
DTXCID3084873SDPBXXCJVDQPIQ-UHFFFAOYSA-NHexadecyl hexanoate #SCHEMBL333507CHEBI:196302LMFA07010444WE 16:0/6:0Q27264135
Database identifiers
- CAS
14331-11-4- PubChem CID
- 539152
- DTXSID
DTXSID30162382- ChEBI
CHEBI:196302- UNII
- 67I3DL9WQR
- Nikkaji
- J1.107.032I
Properties
Computed structural properties
- XLogP
- 9.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 20
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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