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Substance Name: 2,2-Dimethylbutanol
RN: 1185-33-7
UNII: P63ZRN924Q
InChIKey: XRMVWAKMXZNZIL-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C6-H14-O

Molecular Weight

  • 102.176
 
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Names and Synonyms

Name of Substance

  • 2,2-Dimethylbutanol

Synonyms

  • 2,2-Dimethyl-1-butanol
  • 2,2-Dimethylbutanol
  • 4-01-00-01726 (Beilstein Handbook Reference)
  • BRN 1731439
  • EINECS 214-681-9
  • NSC 35406
  • UNII-P63ZRN924Q

Systematic Names

  • 1-Butanol, 2,2-dimethyl-
  • 2,2-Dimethylbutan-1-ol

Registry Numbers

CAS Registry Number

  • 1185-33-7

FDA UNII

  • P63ZRN924Q

System Generated Number

  • 0001185337

Structure Descriptors

InChI

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

InChIKey

XRMVWAKMXZNZIL-UHFFFAOYSA-N

Smiles

C(CC)(CO)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 1770uL/kg (1.77mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LD50 oral 2330uL/kg (2.33mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.50E+01 deg C   EXP
Boiling Point 136.5 deg C   EXP
log P (octanol-water) 1.710 (none)   EST
Water Solubility 7600 mg/L 25 EXP
Vapor Pressure 2.780 mm Hg 25 EST
Henry's Law Constant 1.76E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.81E-12 cm3/molecule-sec 25 EST

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