3-Cyclohexyl-2-butenoic acid
Basic information
- CAS
25229-42-9- Standard SMILES
CC(=CC(=O)O)C1CCCCC1- InChIKey
WVRIPRILKKOIQL-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Overview
Cicrotoic acid is an alpha,beta-unsaturated monocarboxylic acid.
Names & identifiers
- Preferred name
- 3-Cyclohexyl-2-butenoic acid
- IUPAC
- 3-cyclohexylbut-2-enoic acid
- English name
- cicrotoic acid
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
Cicrotoic AcidAccroibileLMP5BMU9EFAcido cicrotoico25229-42-9Acide cicrotoiqueAcidum cicrotoicum3-Cyclohexyl-2-butenoic acidAD 106AD-106RefChem:126111beta-cyclohexylcrotonic acid
Show more names
Cicrotoic2-Butenoic acid, 3-cyclohexyl-
246-739-43-cyclohexylbut-2-enoic acidbeta-Methylcyclohexaneacrylic acidAccroibile;AD 106CicrotoinsaeureAcide cicrotoique [INN-French]UNII-LMP5BMU9EFCicrotoic acid [INN:DCF]
Database identifiers
- CAS
25229-42-9- PubChem CID
- 71704
- DTXSID
DTXSID40865195- ChEMBL
CHEMBL3989888- ChEBI
CHEBI:134801- UNII
- LMP5BMU9EF
- EC Number
- 246-739-4、936-136-0
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 85 · 85-86°
- Boiling point
- 257.18 °C · 257.18°C (rough estimate)
- Density
- 0.9812 · 0.9812 (rough estimate)
- refractive index
- 1.4578 · 1.4578 (estimate)
- pka
- 5.16 · 5.16±0.33(Predicted)
- FDA UNII
- 5 BMU9EF · LMP5BMU9EF
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Chemistry & industry
Applications
UsesCicrotoic acid is an unsaturated fatty acid that increases bile flow and changes lipid composition[1].
Additional notes
DefinitionChEBI: Cicrotoic acid is an alpha,beta-unsaturated monocarboxylic acid.
Related reactions
1 records
Compound notes
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