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Substance Name: 1-Hexanethiol
RN: 111-31-9
UNII: 1KH2129A0Q
InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N

Molecular Formula

  • C6-H14-S

Molecular Weight

  • 118.243
 
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Names and Synonyms

Name of Substance

  • 1-Hexanethiol

Synonyms

  • 1-Hexanethiol
  • 1-Hexylthiol
  • 1-Mercaptohexane
  • 4-01-00-01705 (Beilstein Handbook Reference)
  • BRN 1731295
  • EINECS 203-857-0
  • Hexanethiol
  • Hexyl mercaptan
  • Hexylthiol
  • n-Hexyl mercaptan
  • UNII-1KH2129A0Q
  • USAF EK-4628

Systematic Name

  • 1-Hexanethiol

Superlist Names

  • 1-Hexanethiol
  • n-Hexylmercaptan

Registry Numbers

CAS Registry Number

  • 111-31-9

FDA UNII

  • 1KH2129A0Q

System Generated Number

  • 0000111319

Structure Descriptors

InChI

1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChIKey

PMBXCGGQNSVESQ-UHFFFAOYSA-N

Smiles

C(CCC)CCS

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 528ppm/4H (528ppm) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
rat LC50 inhalation 1080ppm/4H (1080ppm) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 intraperitoneal 396mg/kg (396mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 oral 1254mg/kg (1254mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.10E+01 deg C   EXP
Boiling Point 151 deg C   EXP
log P (octanol-water) 3.230 (none)   EST
Water Solubility 177 mg/L 25 EST
Henry's Law Constant 0.011 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.70E-11 cm3/molecule-sec 25 EST

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