Propyl stearate
Basic information
- CAS
3634-92-2- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCC- InChIKey
BTAXGNQLYFDKEF-UHFFFAOYSA-N- Molecular formula
- C21H42O2
- Average molar mass
- 326.6 g/mol
- Monoisotopic mass
- 326.31848058
Overview
Propyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Propyl stearate
- IUPAC
- propyl octadecanoate
- English name
- PROPYL STEARATE
- Molecular formula
- C21H42O2
- Molecular weight
- 326.56
Names & synonyms
Propyl stearatePropyl octadecanoateStearic acid, propyl esterD22XWE3V3PEINECS 222-855-0AI3-31586CHEBI:64761DTXSID50189874RefChem:176520DTXCID10112365222-855-0BTAXGNQLYFDKEF-UHFFFAOYSA-N
Show more names
n-Propyl stearateoctadecanoicacidpropylester
3634-92-2Octadecanoic acid, propyl esterSTEARIC ACID PROPYL ESTERMFCD00056153propylstearateUNII-D22XWE3V3PSCHEMBL466101SCHEMBL938866
Database identifiers
- CAS
3634-92-2- PubChem CID
- 77190
- DTXSID
DTXSID50189874- ChEBI
CHEBI:64761- UNII
- D22XWE3V3P
- EC Number
- 222-855-0
- Nikkaji
- J111.085C
Properties
Computed structural properties
- XLogP
- 9.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 19
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 238
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Physicochemical properties
- Melting point
- 28.9 °C · 28.9°C
- Boiling point
- 375.8 °C · 375.8°C
- Density
- 0.862 · 0.8620
- refractive index
- 1.44 · 1.4400
- storage temp.
- -20 °C · -20°C
- FDA UNII
- 22 XWE3V3P · D22XWE3V3P
Chemistry & industry
Applications
UsesPropyl stearate is an ester product.
Additional notes
DefinitionChEBI: A fatty acid ester obtained by formal condensation between the carboxy group of stearic (octadecanoic) acid and the hydroxy group of propanol.
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