1-(methyldisulfanyl)propane

• ChemBase ID: 145152
• Molecular Formular: C4H10S2
• Molecular Mass: 122.2522
• Monoisotopic Mass: 122.02239232
• SMILES: CCCSSC
• Canonical SMILES: CCCSSC
• InChI: InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
• InChIKey: PUCHCUYBORIUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methyldisulfanyl)propane
• IUPAC Traditional name: 1-(methyldisulfanyl)propane
• Synonyms: Methyl propyl disulfide; 甲基丙基二硫醚

Database IDs

• CAS Number: 2179-60-4
• EC Number: 218-551-2
• MDL Number: MFCD00013400
• PubChem SID: 24901549; 24859323; 162239362
• PubChem CID: 16592
• FEMA ID: 3201
• Council of Europe Number: 585
• Flavis Number: 12.019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2037618
• LogD (pH = 7.4): 2.2037618
• Log P: 2.2037618
• Molar Refractivity: 36.392 cm^3
• Polarizability: 14.267636 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69-71 °C/43 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: alliaceous (onion, garlic)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; 90%
• Grade: Halal; Kosher; NI
• Impurities: ~3% methyl disulfide; ~6% propyl disulfide
• Linear Formula: CH3CH2CH2SSCH3

DETAILS

Sigma Aldrich - W320102

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 322539

Packaging
1, 5 g in glass bottle
Protocols & Applications
Onion (Allium cepa) Plant Profile: bioactives, mechanism of action, references