2-methyl-3-(methylsulfanyl)furan

• ChemBase ID: 152879
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: Cc1c(cco1)SC
• Canonical SMILES: CSc1ccoc1C
• InChI: InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3
• InChIKey: OQVAOEIMSKZGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylsulfanyl)furan
• IUPAC Traditional name: 2-methyl-3-(methylsulfanyl)furan
• Synonyms: Methyl methylthiofuran; 2-Methyl-3-methylthiofuran; 2-甲基-3-甲硫基呋喃; 2-甲基-3-甲硫基呋喃

Database IDs

• CAS Number: 63012-97-5
• MDL Number: MFCD03701635
• PubChem SID: 162247022; 24901950
• PubChem CID: 526618
• FEMA ID: 3949
• Flavis Number: 13.152

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9412698
• LogD (pH = 7.4): 1.9412698
• Log P: 1.9412698
• Molar Refractivity: 36.48 cm^3
• Polarizability: 13.845033 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.057 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5090(lit.)
• Organoleptic: cheese; nutty; sulfurous; coffee; meaty; spicy

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C6H8OS

DETAILS

Sigma Aldrich - W394904

Biochem/physiol Actions
Odor at 1.0%. PG.
Taste at 0.10-0.40 ppm
General description
Natural Occurrence: Cooked beef and tea.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle