2-methylfuran-3-thiol

• ChemBase ID: 145811
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: Cc1c(cco1)S
• Canonical SMILES: Sc1ccoc1C
• InChI: InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
• InChIKey: RUYNUXHHUVUINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylfuran-3-thiol
• IUPAC Traditional name: 2-methyl-3-furanthiol
• Synonyms: 2-Methyl-3-furanthiol; 2-methylfuran-3-thiol; 2-Methyl-3-furylthiol; 2-Methyl-3-mercaptofuran; Oxycyclothione 030; 2-Methyl-3-furanthiol; 2-甲基-3-呋喃硫醇

Database IDs

• CAS Number: 28588-74-1
• EC Number: 249-094-7
• MDL Number: MFCD00010280
• PubChem SID: 24901541; 162240013; 24867335
• PubChem CID: 34286
• FEMA ID: 3188
• Council of Europe Number: 11678
• Flavis Number: 13.055

CALCULATED PROPERTIES

• Acid pKa: 5.3819437
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.0630538
• LogD (pH = 7.4): 0.07485171
• Log P: 1.4062599
• Molar Refractivity: 31.7309 cm^3
• Polarizability: 12.003565 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-60 °C/44 mmHg(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 1.145 g/mL at 25 °C
• Refractive Index: n20/D 1.518(lit.)
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 2.21
• Organoleptic: butter; coconut; coffee; meaty

Safety Information

• RTECS: LU6235000
• European Hazard Symbols: Toxic (T)
• UN Number: 1228
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25
• Safety Statements: 16-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1228 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95%
• Grade: FG; Halal; Kosher; technical grade
• Empirical Formula (Hill Notation): C5H6OS

DETAILS

Sigma Aldrich - 441163

Packaging
1 g in glass bottle

Sigma Aldrich - W318809

Biochem/physiol Actions
Taste at 10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Toronto Research Chemicals - M305450

A meat flavoring agent.

REFERENCES

• Xie, J., et al.: Food Sci. Tech. Int., 14, 329 (2008)