2-Oxocyclohexanepropanoic acid
Basic information
- CAS
2275-26-5- Standard SMILES
O=C(O)CCC1CCCCC1=O- InChIKey
JCIZEWRBCTUEFG-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- 2-Oxocyclohexanepropanoic acid
- IUPAC
- 3-(2-oxocyclohexyl)propanoic acid
- English name
- 2-oxocyclohexanepropionic acid
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
2275-26-52-Oxocyclohexanepropionic acid2-Oxocyclohexanepropanoic acidDTXSID601305776RefChem:1064054DTXCID10893506218-895-33-(2-oxocyclohexyl)propanoic acid3-(2-Oxo-cyclohexyl)-propionic acidEINECS 218-895-3Oprea1_486914SCHEMBL938755
Show more names
Cyclohexanepropanoic acid, 2-oxo-
JCIZEWRBCTUEFG-UHFFFAOYSA-3-(2-oxocyclohexyl)propanoicacidHMS1698F013-(2-oxocyclohexyl)-propanoic acidBBL009752MFCD00090733NSC119501SBB010511
Database identifiers
- CAS
2275-26-5- PubChem CID
- 98393
- DTXSID
DTXSID601305776- EC Number
- 218-895-3
- Nikkaji
- J22.853B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 62 °C · 62 °C
- Boiling point
- 155 · 155-160 °C(Press: 0.2 Torr)
- Density
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.6 · 4.60±0.10(Predicted)
- color
- White to Off-White
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses3-(2-Oxo-cyclohexyl)-propionic Acid is an intermediate in the synthesis of Hexahydrocoumarin (H293905), a derivative of Coumarin (C755380) that is used as a fragrance ingredient.
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Related reactions
1 records
Compound notes
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