1-Phenylethyl hexanoate
Basic information
- CAS
3460-45-5- Standard SMILES
CCCCCC(=O)OC(C)c1ccccc1- InChIKey
XDNXTDFSRYCZFT-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Names & identifiers
- Preferred name
- 1-Phenylethyl hexanoate
- IUPAC
- 1-phenylethyl hexanoate
- English name
- Styralyl hexanoate
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
1-phenylethyl hexanoate3460-45-5DTXSID50956104RefChem:1056341DTXCID501384080Styralyl hexanoateHexanoic acid, 1-phenylethyl esterSCHEMBL6467147SCHEMBL8893096XDNXTDFSRYCZFT-UHFFFAOYSA-NAKOS015951100Hexanoic acid alpha-methylbenzyl ester
Database identifiers
- CAS
3460-45-5- PubChem CID
- 103018
- DTXSID
DTXSID50956104- Nikkaji
- J155.067E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 285 ℃ · 285℃
- Density
- 0.976 · 0.976
- Flash point
- 100 ℃ · 100℃
- LogP
- 4.389 · 4.389 (est)
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 InformationChemical: Hexanoic acid, .alpha.-methylbenzyl ester
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…