Allyl stearate
Basic information
- CAS
6289-31-2- Standard SMILES
C=CCOC(=O)CCCCCCCCCCCCCCCCC- InChIKey
HPCIWDZYMSZAEZ-UHFFFAOYSA-N- Molecular formula
- C21H40O2
- Average molar mass
- 324.5 g/mol
- Monoisotopic mass
- 324.30283051
Overview
allyl stearate has been reported in Lonicera japonica with data available.
Names & identifiers
- Preferred name
- Allyl stearate
- IUPAC
- prop-2-enyl octadecanoate
- English name
- ALLYL STEARATE
- Molecular formula
- C21H40O2
- Molecular weight
- 324.54
Names & synonyms
Allyl stearate6289-31-2Stearic acid, allyl esterOctadecanoic acid, 2-propenyl esterALLYL OCTADECANOATEUNII-201TK826D9NSC-5642EINECS 228-527-3201TK826D9Octadecanoic acid, 2-propen-1-yl esterAI3-23189DTXSID50212055
Show more names
Octadecanoicacidenepropyl esteroctadecanoicacid,esterwithStearic acid allyl ester)octadecanoicacid,esterwith1,2,3-Allyl stearate (Allyl octadecanoateOctadecanoic acid,2-propen-1-yl ester
NSC 5642Allyl stearic acidRefChem:110892ALLYL STEARATE [INCI]DTXCID50134546228-527-3HPCIWDZYMSZAEZ-UHFFFAOYSA-Nprop-2-enyl octadecanoate
Database identifiers
- CAS
6289-31-2- PubChem CID
- 80500
- DTXSID
DTXSID50212055- ChEMBL
CHEMBL2229590- UNII
- 201TK826D9
- EC Number
- 228-527-3
- Nikkaji
- J108.578F
Properties
Computed structural properties
- XLogP
- 9.2
- 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
- 261
Physicochemical properties
- Melting point
- 37 · 37-38°C
- Boiling point
- 198 · 198-208 °C(Press: 10-12 Torr)
- Density
- 0.868 · 0.868±0.06 g/cm3(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 201 TK826D9 · 201TK826D9
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
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Related reactions
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Compound notes
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