2-methyl-3-(methyldisulfanyl)furan

• ChemBase ID: 147103
• Molecular Formular: C6H8OS2
• Molecular Mass: 160.25712
• Monoisotopic Mass: 160.00165688
• SMILES: Cc1c(cco1)SSC
• Canonical SMILES: CSSc1ccoc1C
• InChI: InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
• InChIKey: SRUTWBWLFKSTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methyldisulfanyl)furan
• IUPAC Traditional name: 2-methyl-3-(methyldisulfanyl)furan
• Synonyms: Methyl 2-methyl-3-furyl disulfide; 甲基2-甲基-3-呋喃基二硫醚

Database IDs

• CAS Number: 65505-17-1
• EC Number: 265-797-1
• MDL Number: MFCD00038643
• PubChem SID: 24901787; 162241294
• PubChem CID: 47649
• FEMA ID: 3573
• Council of Europe Number: 11924
• Flavis Number: 13.079

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3018072
• LogD (pH = 7.4): 2.3018072
• Log P: 2.3018072
• Molar Refractivity: 42.4668 cm^3
• Polarizability: 16.94257 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.163 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5600(lit.)
• Organoleptic: chocolate; fatty; peanut; sulfurous; alliaceous (onion, garlic); meaty; pepper; coffee; spicy

Safety Information

• RTECS: JO1975000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C6H8OS2

DETAILS

Sigma Aldrich - W357308

Biochem/physiol Actions
Odor at 1.0%
Taste at 150 ppb-0.1 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