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Basic Information
CAS No.: 512-16-3
Name: cyclobutyrol
Article Data: 13
Molecular Structure:
Molecular Structure of 512-16-3 (cyclobutyrol)
Formula: C10H18 O3
Molecular Weight: 186.251
Synonyms: 1-Hydroxy-a-ethylcyclohexylacetic acid;Cyclobutyrol; JL 130; a-(1-Hydroxycyclohexyl)butyric acid; a-Ethyl-1-hydroxycyclohexaneacetic acid
Density: 1.128g/cm3
Melting Point: 81-82°
Boiling Point: 334.1°Cat760mmHg
Flash Point: 170.1°C
Safety: Moderately toxic by intravenous and subcutaneous routes. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes.
PSA: 57.53000
LogP: 1.79240
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Chemistry

Product Name: Cyclobutyrol (CAS NO.512-16-3)


Molecular Formula: C10H18O3
Molecular Weight: 186.28g/mol
Mol File: 512-16-3.mol
Boiling point: 334.1 °C at 760 mmHg
Flash Point: 170.1°C
Density: 1.128g/cm3
Surface Tension: 47.9 dyne/cm
Enthalpy of Vaporization: 66.85 kJ/mol
Vapour Pressure: 9.25E-06 mmHg at 25°C
XLogP3-AA: 2.1
H-Bond Donor: 2
H-Bond Acceptor: 3
IUPAC Name: 2-(1-hydroxycyclohexyl)butanoic acid
Canonical SMILES: CCC(C(=O)O)C1(CCCCC1)O
InChI: InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,
11,12) 
InChIKey: NIVFTEMPSCMWDE-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2900mg/kg (2900mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
mouse LD50 oral > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
mouse LD50 subcutaneous 4200mg/kg (4200mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
rabbit LD50 intravenous 1920mg/kg (1920mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
rat LD50 intramuscular > 1gm/kg (1000mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
rat LD50 intravenous 1760mg/kg (1760mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
rat LD50 oral 4820mg/kg (4820mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.
rat LD50 subcutaneous 3230mg/kg (3230mg/kg)   Drugs in Japan Vol. 6, Pg. 313, 1982.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by intravenous and subcutaneous routes. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes.

Specification

 Cyclobutyrol ,its CAS NO. is 512-16-3,the synonyms is (RS)-2-(1-Hydroxycyclohexyl)buttersaeure ; 1-Cyclohexanol-alpha-butyric acid ; 1-Hydroxy-alpha-ethylcyclohexylacetic acid ; 4-10-00-00049 (Beilstein Handbook Reference) ; BRN 2209058 ; Ciclobutirol ;  EINECS 208-138-5 ; Hebucol ; JL 130 ; UNII-8T4L120N6M ; alpha-(1-Hydroxycyclohexyl)butyric acid ; alpha-Ethyl-1-hydroxycyclohexaneacetic acid .