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Substance Name: Cyclobutyrol [INN:DCF]
RN: 512-16-3
UNII: 8T4L120N6M
InChIKey: NIVFTEMPSCMWDE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H18-O3

Molecular Weight

  • 186.2492
 
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Names and Synonyms

Name of Substance

  • Cyclobutyrol
  • Cyclobutyrol [INN:DCF]

Synonyms

  • (RS)-2-(1-Hydroxycyclohexyl)buttersaeure
  • 1-Cyclohexanol-alpha-butyric acid
  • 1-Hydroxy-alpha-ethylcyclohexylacetic acid
  • 4-10-00-00049 (Beilstein Handbook Reference)
  • alpha-(1-Hydroxycyclohexyl)butyric acid
  • alpha-Ethyl-1-hydroxycyclohexaneacetic acid
  • BRN 2209058
  • Ciclobutirol
  • Ciclobutirol [INN-Spanish]
  • Cyclobutyrol
  • Cyclobutyrolum
  • Cyclobutyrolum [INN-Latin]
  • EINECS 208-138-5
  • Hebucol
  • JL 130
  • UNII-8T4L120N6M

Systematic Names

  • alpha-Ethyl-1-hydroxycyclohexaneacetic acid
  • Cyclobutyrol
  • Cyclohexaneacetic acid, alpha-ethyl-1-hydroxy-

Registry Numbers

CAS Registry Number

  • 512-16-3

FDA UNII

  • 8T4L120N6M

Related Registry Number

  • 1130-23-0 (hydrochloride salt)

System Generated Number

  • 0000512163

Structure Descriptors

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

Smiles

CCC(C(=O)O)C1(CCCCC1)O

Toxicity

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.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 81.5 deg C   EXP
log P (octanol-water) 2.250 (none)   EST
Atmospheric OH Rate Constant 2.17E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.