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Substance Name: 3-Hydroxy-3-methylbutene
RN: 115-18-4
UNII: SH64HE46L9
InChIKey: HNVRRHSXBLFLIG-UHFFFAOYSA-N

Note

  • Narcotic, sleep-producing principle from hops.

Molecular Formula

  • C5-H10-O

Molecular Weight

  • 86.133
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxy-3-methylbutene

Synonyms

  • 1,1-Dimethyl-2-propanol
  • 1,1-Dimethyl-2-propenol
  • 1,1-Dimethylallyl alchol
  • 1,1-Dimethylallyl alcohol
  • 2-Methyl-2-hydroxy-3-butene
  • 2-Methyl-3-buten-2-ol
  • 2-Methyl-3-buten-2-yl alcohol
  • 3-Buten-2-ol, 2-methyl-
  • 3-Hydroxy-3-methylbutene
  • 3-Methyl-1-buten-3-ol
  • 3-Methyl-buten-(1)-ol-(3)
  • 3-Methyl-buten-(1)-ol-(3) [German]
  • 4-01-00-02132 (Beilstein Handbook Reference)
  • AI3-23122
  • alpha,alpha-Dimethylallyl alcohol
  • BRN 1698263
  • Dimethylvinylcarbinol
  • Dimethylvinylmethanol
  • EC 204-068-4
  • EINECS 204-068-4
  • Methylbutenol
  • NSC 15977
  • UNII-SH64HE46L9
  • Vinyldimethylcarbinol

Systematic Names

  • 1-Buten-3-ol, 3-methyl-
  • 2-Methylbut-3-en-2-ol
  • 3-Buten-2-ol, 2-methyl-
  • 3-Butyn-2-ol, 2-methyl- (8CI,9CI)

Superlist Names

  • 2-Methyl-3-buten-2-ol
  • 3-Buten-2-ol, 2-methyl-

Registry Numbers

CAS Registry Number

  • 115-18-4

FDA UNII

  • SH64HE46L9

System Generated Number

  • 0000115184

Structure Descriptors

InChI

1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

InChIKey

HNVRRHSXBLFLIG-UHFFFAOYSA-N

Smiles

C(C=C)(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 435mg/kg (435mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 14, Pg. 449, 1976.
mouse LD50 subcutaneous 1680mg/kg (1680mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955.
rat LD50 intraperitoneal 1315mg/kg (1315mg/kg)   Planta Medica. Vol. 48, Pg. 120, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.80E+01 deg C   EXP
Boiling Point 97 deg C   EXP
log P (octanol-water) 1.080 (none)   EST
Water Solubility 1.00E+06 mg/L   EXP
Henry's Law Constant 2.08E-05 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 6.48E-11 cm3/molecule-sec 25 EXP

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