3-(prop-2-en-1-yldisulfanyl)prop-1-ene

• ChemBase ID: 105786
• Molecular Formular: C6H10S2
• Molecular Mass: 146.2736
• Monoisotopic Mass: 146.02239232
• SMILES: C=CCSSCC=C
• Canonical SMILES: C=CCSSCC=C
• InChI: InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
• InChIKey: PFRGXCVKLLPLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yldisulfanyl)prop-1-ene
• IUPAC Traditional name: garlicin
• Synonyms: Garlicin; DADS; Diallyl disulfide; Allyl disulfide; Diallyl disulfide; Allyl disulfide; Diallyl disulfide; ALLYL DISULFIDE; 烯丙基二硫; 二烯丙基二硫; 二烯丙基二硫; 烯丙基二硫醚; 二烯丙基联二硫

Database IDs

• CAS Number: 2179-57-9
• EC Number: 218-548-6
• MDL Number: MFCD00008656
• Beilstein Number: 1699241
• PubChem SID: 24859096; 24900804; 162087637; 24859572
• PubChem CID: 16590
• CHEBI ID: 4488
• CHEMBL: 366603
• Chemspider ID: 15730
• FEMA ID: 2028
• KEGG ID: C08369
• Wikipedia Title: Diallyl_disulfide
• Council of Europe Number: 485
• Flavis Number: 12.008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7611067
• LogD (pH = 7.4): 2.7611067
• Log P: 2.7611067
• Molar Refractivity: 45.417 cm^3
• Polarizability: 17.493431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in ethanol and oils in water
• Apperance: yellowish clear liquid with an intense garlic smell
• Boiling Point: 180 °C; 180-190°C; 180-195 °C(lit.)
• Flash Point: 143.6 °F; 51°C(123°F); 62 °C
• Density: 1.0 g/mL at 20 °C(lit.); 1.008; 1.008 g/mL at 25 °C(lit.); 1.01 g/cm^3
• Refractive Index: 1.5410; n20/D 1.54; n20/D 1.541(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)
• Vapor Density: >5 (vs air)
• Organoleptic: green; alliaceous (onion, garlic)

Safety Information

• Storage Condition: 2-8°C
• RTECS: BB1000000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN1993
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 10-22-36/37/38; 22-36/37/38; R:22
• Safety Statements: 22-36/37/38; 23-26-36/37; 26-36/37/39; S:36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H319-H335; H301-H315-H319-H335
• GHS Precautionary statements: P260-P280H-P305+P351+P338; P261-P301 + P310-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 2810 6.1/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~80% (GC); ≥80%; 80%; tech. 80%, remainder mainly diallyl sulfide and diallyl trisulfide
• Grade: FG; Halal; Kosher; NI; technical; technical grade
• Impurities: 10-20% diallyl sulfide
• Linear Formula: CH2=CHCH2SSCH2CH=CH2

DETAILS

MP Biomedicals - 02194126

(Diallyl disulfide)

MP Biomedicals - 05209281

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W202800

Biochem/physiol Actions
Organosulfur compound that is naturally found in garlic. Contributes to the pungenet odor of crushed garlic. Anticancer agent and may provide protection against cardiovascular disease.
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 317691

Biochem/physiol Actions
Organosulfur compound that is naturally found in garlic. Contributes to the pungenet odor of crushed garlic. Anticancer agent and may provide protection against cardiovascular disease.
Other Notes
Remainder other allyl sulfides
Packaging
25, 100 g in glass bottle