Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
Basic information
- CAS
123-36-4- Standard SMILES
C=CCOC(=O)CCCCCCCC1OC1CCCCCCCC- InChIKey
KHPNSFFGLLOSHH-UHFFFAOYSA-N- Molecular formula
- C21H38O3
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.28209507
Names & identifiers
- Preferred name
- Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
- IUPAC
- prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
- English name
- Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
- Molecular formula
- C21H38O3
- Molecular weight
- 338.52
Names & synonyms
Oxiraneoctanoic acid, 3-octyl-, 2-propenyl esterRefChem:857753Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester (9CI)Octadecanoic acid, 9,10-epoxy-, allyl ester123-36-4Allyl-9,10-epoxystearateprop-2-enyl 8-(3-octyloxiran-2-yl)octanoateEP-14524969-16-2NSC 835399,10-Epoxystearic acid, allyl esterBRN 0022707
Show more names
Octadecanoic acid, 9,10-epoxy-, allyl ester (8ci)2-Oxiraneoctanoic acid, 3-octyl-, 2-propen-1-yl ester
Stearic acid, 9,10-epoxy-, allyl ester9, allyl esterNCIOpen2_0092764-18-00-03873 (Beilstein Handbook Reference)SCHEMBL7528776DTXSID00861759PROP-2-EN-1-YL 8-(3-OCTYLOXIRAN-2-YL)OCTANOATEKHPNSFFGLLOSHH-UHFFFAOYSA-N
Database identifiers
- CAS
123-36-4、24969-16-2- PubChem CID
- 98156
- DTXSID
DTXSID00861759- Nikkaji
- J34.602K
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 18
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Boiling point
- 414.64 °C · 414.64°C (rough estimate)
- Density
- 1.038 · 1.0380 (rough estimate)
- refractive index
- 1.5192 · 1.5192 (estimate)
- EPA Substance Registry System
- 3 · Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester (123-36-4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationOxiraneoctanoic acid, 3-octyl-, 2-propenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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Compound notes
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