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Substance Name: Isoamyl mercaptan
RN: 541-31-1
UNII: MMK4SUN45E
InChIKey: GIJGXNFNUUFEGH-UHFFFAOYSA-N

Molecular Formula

  • C5-H12-S

Molecular Weight

  • 104.216
 
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Names and Synonyms

Name of Substance

  • Isoamyl mercaptan

Synonyms

  • 3-Methylbutanethiol
  • EINECS 208-774-3
  • UNII-MMK4SUN45E

Systematic Names

  • 1-Butanethiol, 3-methyl-
  • 3-Methylbutane-1-thiol

Superlist Names

  • 3-Methylbutanethiol
  • Isoamyl mercaptan

Registry Numbers

CAS Registry Number

  • 541-31-1

FDA UNII

  • MMK4SUN45E

System Generated Number

  • 0000541311

Structure Descriptors

InChI

1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

InChIKey

GIJGXNFNUUFEGH-UHFFFAOYSA-N

Smiles

C(C(C)C)CS

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 120 deg C   EXP
log P (octanol-water) 2.670 (none)   EST
Water Solubility 599 mg/L 25 EST
Henry's Law Constant 8.12E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.56E-11 cm3/molecule-sec 25 EST

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