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Substance Name: Isobutyl mercaptan
RN: 513-44-0
UNII: 9H070UFP2X
InChIKey: BDFAOUQQXJIZDG-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C4-H10-S

Molecular Weight

  • 90.189
 
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Names and Synonyms

Name of Substance

  • Isobutyl mercaptan

Synonyms

  • 2-Methyl-1-propanethiol
  • 4-01-00-01605 (Beilstein Handbook Reference)
  • BRN 1730890
  • EINECS 208-162-6
  • Isobutanethiol
  • Isobutyl mercaptan
  • Isobutyl thiol
  • UNII-9H070UFP2X

Systematic Names

  • 1-Propanethiol, 2-methyl-
  • 2-Methylpropane-1-thiol

Superlist Name

  • Isobutanethiol

Registry Numbers

CAS Registry Number

  • 513-44-0

FDA UNII

  • 9H070UFP2X

System Generated Number

  • 0000513440

Structure Descriptors

InChI

1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChIKey

BDFAOUQQXJIZDG-UHFFFAOYSA-N

Smiles

C(CS)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 917mg/kg (917mg/kg) BEHAVIORAL: EXCITEMENT

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 oral 7168mg/kg (7168mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.00E+01 deg C   EXP
Boiling Point 88.5 deg C   EXP
log P (octanol-water) 2.180 (none)   EST
Water Solubility 1720 mg/L 25 EST
Henry's Law Constant 6.11E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.50E-11 cm3/molecule-sec 25 EXP

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