(1S,3R)-3-phenacylcyclopentanecarboxylic acid
Basic information
- CAS
733740-23-3- Standard SMILES
O=C(C[C@@H]1CC[C@H](C(=O)O)C1)c1ccccc1- InChIKey
KUSALHNDZJBSBH-PWSUYJOCSA-N- Molecular formula
- C14H16O3
- Average molar mass
- 232.27 g/mol
- Monoisotopic mass
- 232.10994437
Names & identifiers
- Preferred name
- (1S,3R)-3-phenacylcyclopentanecarboxylic acid
- IUPAC
- cis-(1S,3R)-3-phenacylcyclopentane-1-carboxylic acid
- English name
- cis-3-(2-Oxo-2-phenylethyl)cyclopentane-1-carboxylic acid
- Molecular formula
- C14H16O3
- Molecular weight
- 232.28
Names & synonyms
CIS-3-(2-OXO-2-PHENYLETHYL)CYCLOPENTANE-1-CARBOXYLICACIDDTXSID101176659DB-187004(1S,3R)-3-phenacylcyclopentanecarboxylic acid(1S,3R)-3-(2-Oxo-2-phenylethyl)cyclopentane-1-carboxylic acidrel-(1R,3S)-3-(2-Oxo-2-phenylethyl)cyclopentanecarboxylic acidcis-3-(2-Oxo-2-phenylethyl)cyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 3-(2-oxo-2-phenylethyl)-, (1R,3S)-rel-
Database identifiers
- CAS
733740-23-3- PubChem CID
- 53471297
- DTXSID
DTXSID101176659
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 405.4 · 405.4±18.0 °C(Predicted)
- Density
- 1.173 · 1.173±0.06 g/cm3(Predicted)
- pka
- 4.69 · 4.69±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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