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Substance Name: 1-Heptanethiol
RN: 1639-09-4
UNII: 380ZE61GR2
InChIKey: VPIAKHNXCOTPAY-UHFFFAOYSA-N

Molecular Formula

  • C7-H16-S

Molecular Weight

  • 132.269
 
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Names and Synonyms

Name of Substance

  • 1-Heptanethiol

Synonyms

  • 4-01-00-01738 (Beilstein Handbook Reference)
  • BRN 1731687
  • EINECS 216-678-8
  • Heptyl mercaptan
  • Heptyl thiol
  • Heptylthiol
  • n-Heptylmercaptan
  • NSC 71119
  • UNII-380ZE61GR2
  • USAF EK-2122

Systematic Name

  • 1-Heptanethiol

Superlist Names

  • 1-Heptanethiol
  • n-Heptylmercaptan

Registry Numbers

CAS Registry Number

  • 1639-09-4

FDA UNII

  • 380ZE61GR2

System Generated Number

  • 0001639094

Structure Descriptors

InChI

1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChIKey

VPIAKHNXCOTPAY-UHFFFAOYSA-N

Smiles

C(CCCS)CCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.30E+01 deg C   EXP
Boiling Point 177 deg C   EXP
log P (octanol-water) 3.720 (none)   EST
Water Solubility 9.26 mg/L 20 EXP
Vapor Pressure 1.31 mm Hg 25 EXP
Henry's Law Constant 0.025 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.84E-11 cm3/molecule-sec 25 EST

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