Basic information
- Standard SMILES
O=C(O)CCC1(c2ccccc2)CCCCC1=O- InChIKey
ZDCBPGXPFYLDBZ-UHFFFAOYSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559444
Names & identifiers
- Preferred name
- 3-(2-Oxo-1-phenylcyclohexyl)propanoic acid
- IUPAC
- 3-(2-oxo-1-phenylcyclohexyl)propanoic acid
- English name
- 2-Oxo-1-phenylcyclohexanepropionic acid
- Molecular formula
- C15H18O3
- Molecular weight
- 246.3
Names & synonyms
3-(2-oxo-1-phenylcyclohexyl)propanoic acid2819-68-3DTXSID00950935RefChem:1066614DTXCID001379072MFCD017348402-Oxo-1-phenylcyclohexanepropionic acidBRN 2655544Cyclohexanepropionic acid, 2-oxo-1-phenyl-NSC97795Acido 2-fenilcicloessanon-2-beta-propionico [Italian]Acido 2-fenilcicloessanon-2-beta-propionico
Show more names
Cyclohexanepropanoic acid, 2-oxo-1-phenyl-
4-10-00-02889 (Beilstein Handbook Reference)SCHEMBL435025ZDCBPGXPFYLDBZ-UHFFFAOYSA-NNSC-97795AKOS027252743AS-386553-(2-oxo-1-phenylcyclohexyl)propanoicacidDB-347458
Database identifiers
- CAS
2819-68-3- PubChem CID
- 200841
- DTXSID
DTXSID00950935- Nikkaji
- J75.429C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Melting point
- 110 · 110-112 °C
- Boiling point
- 434.8 · 434.8±38.0 °C(Predicted)
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers2 total
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Related reactions
5 records
Linked notes
Loading…