2-Cyclohexylbutanoic acid
Basic information
- CAS
6051-00-9- Standard SMILES
CCC(C(=O)O)C1CCCCC1- InChIKey
RPXFDOOFVNTCQA-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- 2-Cyclohexylbutanoic acid
- IUPAC
- 2-cyclohexylbutanoic acid
- English name
- 2-cyclohexylbutyric acid
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
2-Cyclohexylbutanoic acid6051-00-92-Cyclohexylbutyric acid2-Cyclohexyl-n-butyric acidNSC-81236Cyclohexaneacetic acid, .alpha.-ethyl-Alpha-ethylcyclohexaneacetic acidEINECS 227-954-2cyclohexylbutyric acid28AF2Y5EUCalpha-Cyclohexylbutanoic acidButanoic acid, 2-cyclohexyl-
Show more names
Cyclohexaneacetic acid, α-ethyl-α-Ethylcyclohexaneacetic acidCyclohexaneacetic acid,a-ethyl-
SCHEMBL506450SCHEMBL10914204SCHEMBL21085052I+/--Ethylcyclohexaneacetic acidDTXSID901308036.alpha.-Ethylcyclohexaneacetic acidNSC81236Cyclohexaneacetic acid, alpha-ethyl-
Database identifiers
- CAS
6051-00-9- PubChem CID
- 98131
- DTXSID
DTXSID901308036- UNII
- 28AF2Y5EUC
- EC Number
- 227-954-2
- Nikkaji
- J227.260A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 55 · 55-57 °C
- Boiling point
- 276.7 · 276.7±8.0 °C(Predicted)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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
- P261-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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