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Substance Name: t-Octyl mercaptan
RN: 141-59-3
UNII: K908VW4U2S
InChIKey: QZLAEIZEPJAELS-UHFFFAOYSA-N

Molecular Formula

  • C8-H18-S

Molecular Weight

  • 146.2962
 
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Names and Synonyms

Name of Substance

  • t-Octyl mercaptan

Synonyms

  • 2,4,4-Trimethyl-2-pentanethiol
  • 2-Pentanethiol, 2,4,4-trimethyl-
  • 4-01-00-01796 (Beilstein Handbook Reference)
  • BRN 1732867
  • EINECS 205-490-1
  • HSDB 6319
  • t-Octyl mercaptan
  • terc. Oktanthiol
  • terc. Oktanthiol [Czech]
  • tert-Octanethiol
  • UNII-K908VW4U2S

Systematic Names

  • 2,4,4-Trimethylpentane-2-thiol
  • 2-Pentanethiol, 2,4,4-trimethyl-

Superlist Names

  • 2-Pentanethiol, 2,4,4-trimethyl-
  • tert-Octyl mercaptan
  • tert-Octylmercaptan
  • tert-Octylmercaptan [UN3023] [Poison, Flammable liquid]
  • UN3023

Registry Numbers

CAS Registry Number

  • 141-59-3

FDA UNII

  • K908VW4U2S

Other Registry Number

  • 126977-99-9

System Generated Number

  • 0000141593

Structure Descriptors

InChI

1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3

InChIKey

QZLAEIZEPJAELS-UHFFFAOYSA-N

Smiles

C(CC(C)(S)C)(C)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 unreported 60300ug/kg (60.3mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 984, 1986.
rabbit LD skin > 200mg/kg (200mg/kg)   National Technical Information Service. Vol. OTS0557849,
rat LC50 inhalation 300mg/m3/4H (300mg/m3) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0546567,
rat LD50 unreported 17800ug/kg (17.8mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 984, 1986.
rat LDLo oral 50mg/kg (50mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0557849,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.40E+01 deg C   EXP
Boiling Point 155.5 deg C   EXP
log P (octanol-water) 3.990 (none)   EST
Water Solubility 30.7 mg/L 25 EST
Vapor Pressure 4.93 mm Hg 25 EXP
Henry's Law Constant 0.019 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.47E-11 cm3/molecule-sec 25 EST

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