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Substance Name: Furfuryl mercaptan
RN: 98-02-2
UNII: 29W096TCPG
InChIKey: ZFFTZDQKIXPDAF-UHFFFAOYSA-N

Note

  • Major flavoring agent in coffee.

Molecular Formula

  • C5-H6-O-S

Molecular Weight

  • 114.1674
 

Classification Codes

  • Flavoring Agents
  • Food Additives
  • Pharmaceutic Aids
  • Reproductive Effect
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Names and Synonyms

Name of Substance

  • Furfuryl mercaptan

Synonyms

  • (2-Furanyl)methylmercaptan
  • 2-(Mercaptomethyl)furan
  • 2-Furanmethanethiol
  • 2-Furfurylmercaptan
  • 2-Furylmethanethiol
  • 2-Furylmethyl mercaptan
  • 5-17-03-00351 (Beilstein Handbook Reference)
  • AI3-36709
  • BRN 0383594
  • EINECS 202-628-2
  • FEMA No. 2493
  • Furfuryl mercaptan
  • Furfuryl mercaptan (natural)
  • Furfuryl thiol
  • NSC 41142
  • UNII-29W096TCPG
  • USAF B-58

Systematic Names

  • 2-Furanmethanethiol
  • 2-Furylmethanethiol

Superlist Name

  • Furfuryl mercaptan

Registry Numbers

CAS Registry Number

  • 98-02-2

FDA UNII

  • 29W096TCPG

System Generated Number

  • 0000098022

Structure Descriptors

InChI

1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

InChIKey

ZFFTZDQKIXPDAF-UHFFFAOYSA-N

Smiles

c1(ccco1)CS

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 157 deg C   EXP
log P (octanol-water) 1.960 (none)   EST
Atmospheric OH Rate Constant 2.01E-10 cm3/molecule-sec 25 EST

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