Basic information
- CAS
512-16-3- Standard SMILES
CCC(C(=O)O)C1(O)CCCCC1- InChIKey
NIVFTEMPSCMWDE-UHFFFAOYSA-N- Molecular formula
- C10H18O3
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.12559443
Overview
Cyclobutyrol is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.
Names & identifiers
- Preferred name
- alpha-Ethyl-1-hydroxycyclohexaneacetic acid
- IUPAC
- 2-(1-hydroxycyclohexyl)butanoic acid
- English name
- cyclobutyrol
- Molecular formula
- C10H18O3
- Molecular weight
- 186.249
Names & synonyms
Cyclobutyrol512-16-32-(1-hydroxycyclohexyl)butanoic acidCiclobutirolCyclobutyrolum1-Cyclohexanol-alpha-butyric acid1-Hydroxy-alpha-ethylcyclohexylacetic acidalpha-Ethyl-1-hydroxycyclohexaneacetic acidalpha-(1-Hydroxycyclohexyl)butyric acid(RS)-2-(1-Hydroxycyclohexyl)buttersaeureJL-130Cyclohexaneacetic acid, alpha-ethyl-1-hydroxy-
Show more names
TribilJL 130BilimixHebucolEpatodinEpadomusHebulinaBRN2209058BRN 2209058BRN-2209058
CHEBI:610248T4L120N6MDTXSID00862084ciclobutirroloRefChem:129409A05AX03DTXCID60810900208-138-5
Database identifiers
- CAS
512-16-3- PubChem CID
- 72065
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 81 · 81-82°
- Boiling point
- 24 · bp24 164°; bp16 167-170°
- Density
- 418.8 · d418.8 1.0010
- refractive index
- 18.8 · nD18.8 1.4680 (Kon, Naravanan, loc. cit.)
- pka
- 4.69 · 4.69±0.10(Predicted)
- FDA UNII
- 8 T4L120N6M · 8T4L120N6M
- ATC code
- 5 AX03 · A05AX03
- EPA Substance Registry System
- Cyclobutyrol (512-16-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
- Toxicity
- 50 oral · LD50 oral in rat: 4820mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - Cyclohexaneacetic acid, .alpha.-ethyl-1-hydroxy-: Human health tier I assessment
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 oral in rat: 4820mg/kg
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Uses & manufacturing
General Manufacturing InformationCyclohexaneacetic acid, .alpha.-ethyl-1-hydroxy-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers5 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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