Phenyl octanoate
Basic information
- CAS
5457-78-3- Standard SMILES
CCCCCCCC(=O)Oc1ccccc1- InChIKey
ZBZSVGXZAPNCSY-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Names & identifiers
- Preferred name
- Phenyl octanoate
- IUPAC
- phenyl octanoate
- English name
- phenyl octanoate
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
Phenyl octanoate5457-78-3Octanoic acid, phenyl esterDTXSID10282052RefChem:369714DTXCID10233206ZBZSVGXZAPNCSY-UHFFFAOYSA-Nphenyl caprylatePhenyl octanoate #SCHEMBL726996SCHEMBL6753650SCHEMBL11449330
Show more names
SCHEMBL11868425NSC23962NSC-23962NS00096319
Database identifiers
- CAS
5457-78-3- PubChem CID
- 229895
- DTXSID
DTXSID10282052- Nikkaji
- J642.281K
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Boiling point
- 136 °C · 136 °C(Press: 2 Torr)
- Density
- 0.974 · 0.974±0.06 g/cm3(Predicted)
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Related reactions
2 records
Compound notes
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