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Substance Name: 3-Methyl-3-pentanol
RN: 77-74-7
UNII: SR4551FEKB
InChIKey: FRDAATYAJDYRNW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C6-H14-O

Molecular Weight

  • 102.176
 
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Names and Synonyms

Name of Substance

  • 3-Methyl-3-pentanol

Synonyms

  • 3-Methyl-3-pentanol
  • 3-Methyl-pentanol-(3)
  • 3-Methyl-pentanol-(3) [German]
  • 4-01-00-01723 (Beilstein Handbook Reference)
  • BRN 1731456
  • EINECS 201-053-4
  • Methyldiaethylcarbinol
  • Methyldiaethylcarbinol [German]
  • Methyldiethylcarbinol
  • NSC 75837
  • UNII-SR4551FEKB

Systematic Names

  • 3-Methylpentan-3-ol
  • 3-Pentanol, 3-methyl-

Registry Numbers

CAS Registry Number

  • 77-74-7

FDA UNII

  • SR4551FEKB

System Generated Number

  • 0000077747

Structure Descriptors

InChI

1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

InChIKey

FRDAATYAJDYRNW-UHFFFAOYSA-N

Smiles

C(CC)(CC)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1100mg/kg (1100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955.
mouse LDLo oral 750mg/kg (750mg/kg)   "Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Dissertation," Leube, F., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.
rat LD50 oral 710mg/kg (710mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 115, Pg. 230, 1955.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.36E+01 deg C   EXP
Boiling Point 122.4 deg C   EXP
log P (octanol-water) 1.710 (none)   EST
Water Solubility 4.26E+04 mg/L 25 EXP
Vapor Pressure 5.56 mm Hg 25 EXP
Henry's Law Constant 1.76E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.09E-12 cm3/molecule-sec 25 EST

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