Basic information
- CAS
3460-43-3- Standard SMILES
CCCCC(=O)OC(C)c1ccccc1- InChIKey
PTBSIZMEMKOIHX-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 1-Phenylethyl valerate
- IUPAC
- 1-phenylethyl pentanoate
- English name
- 1-phenylethyl valerate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
3460-43-31-Phenylethyl valerate1-phenylethyl pentanoateEINECS 222-407-4SCHEMBL873119SCHEMBL8894006DTXSID90956103AKOS017010201Valeric acid, .alpha.-methylbenzyl esterNS00048977Pentanoic acid 1-phenylethyl esterPentanoic acid α-methylbenzyl ester
Database identifiers
- CAS
3460-43-3- PubChem CID
- 103017
- DTXSID
DTXSID90956103- EC Number
- 222-407-4
- Nikkaji
- J155.065I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Boiling point
- 95 · 95-96 °C(Press: 3 Torr)
- Density
- 0.98 g/cm3 · 0.98 g/cm3
Chemistry & industry
Suppliers2 total
吉良化学21-62165282 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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