2-[(methyldisulfanyl)methyl]furan

• ChemBase ID: 150371
• Molecular Formular: C6H8OS2
• Molecular Mass: 160.25712
• Monoisotopic Mass: 160.00165688
• SMILES: CSSCc1ccco1
• Canonical SMILES: CSSCc1ccco1
• InChI: InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
• InChIKey: CLSLQQCDHOZMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methyldisulfanyl)methyl]furan
• IUPAC Traditional name: 2-[(methyldisulfanyl)methyl]furan
• Synonyms: Furfuryl methyl disulfide; Methyl furfuryl disulfide; 糠基甲基二硫醚; 甲基糠基二硫

Database IDs

• CAS Number: 57500-00-2
• EC Number: 260-773-7
• MDL Number: MFCD00012326
• PubChem SID: 162244532; 24901667
• PubChem CID: 62131
• FEMA ID: 3362
• Council of Europe Number: 11513
• Flavis Number: 13.064

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8804498
• LogD (pH = 7.4): 1.8804498
• Log P: 1.8804498
• Molar Refractivity: 44.2333 cm^3
• Polarizability: 17.03773 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61 °C/0.8 mmHg; 60-61 °C/0.8 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.162 g/mL at 25 °C
• Refractive Index: n20/D 1.568; n20/D 1.568(lit.)
• Organoleptic: caramel; coffee; nutty; vegetable; fruity; alliaceous (onion, garlic); meaty; fishy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H8OS2

DETAILS

Sigma Aldrich - W336203

Biochem/physiol Actions
Taste at 0.2-1.0 ppm
Other Notes
Natural occurrence: Coffee, malt, pork liver, wheat bread, asparagus, potato, roasted turkey, grilled beef, malt, cocoa, cooked rice, mushrooms, clams.