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

• ChemBase ID: 108499
• Molecular Formular: C6H10S
• Molecular Mass: 114.2086
• Monoisotopic Mass: 114.05032132
• SMILES: C=CCSCC=C
• Canonical SMILES: C=CCSCC=C
• InChI: InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
• InChIKey: UBJVUCKUDDKUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-ylsulfanyl)prop-1-ene
• IUPAC Traditional name: oil garlic
• Synonyms: Allyl sulfide; Diallyl sulfide; ALLYL SULFIDE; Allyl sulfide; NSC 20947; Diallyl sulfide; 二烯丙基硫醚; 二烯丙基硫醚; 烯丙基硫

Database IDs

• CAS Number: 592-88-1
• EC Number: 209-775-1
• MDL Number: MFCD00008658
• Beilstein Number: 1736016
• Merck Index: 14297
• PubChem SID: 24890786; 24859600; 162094315; 24900817
• PubChem CID: 11617
• FEMA ID: 2042
• Council of Europe Number: 2174
• Flavis Number: 12.088

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4785233
• LogD (pH = 7.4): 2.4785233
• Log P: 2.4785233
• Molar Refractivity: 37.3155 cm^3
• Polarizability: 14.40708 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -83 °C(lit.); -83°C
• Boiling Point: 137-138°C; 138 °C(lit.)
• Flash Point: 114.8 °F; 23°C(73°F); 46 °C
• Density: 0.887 g/mL at 25 °C(lit.); 0.889
• Refractive Index: 1.4895; n20/D 1.490; n20/D 1.490(lit.)
• Vapor Pressure: 7 mmHg ( 20 °C)
• Vapor Density: 3.9 (vs air)
• Organoleptic: horseradish; green; alliaceous (onion, garlic)

Safety Information

• RTECS: BC4900000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:22
• Safety Statements: 16-23-26-37; 26-36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280G-P305+P351+P338; P261-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
• 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: ≥95.0% (GC); ≥97%; 97%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: (CH2=CHCH2)2S

DETAILS

MP Biomedicals - 05207602

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A5639

Biochem/physiol Actions
来源于大蒜的有机硫化合物，可抑制实验动物的化学诱导致癌作用。细胞色素 P450 2E1 (CYP2E1) 的竞争性抑制剂，相应地阻断几种化学致癌物的活化。

Sigma Aldrich - A35801

Biochem/physiol Actions
Organosulfur compound from garlic that inhibits chemically-induced carcinogenesis in experimental animals. Competitive inhibitor of Cytochrome P450 2E1 (CYP2E1) that, in turn, blocks the activation of several chemcal carcinogens.
Packaging
25 mL in glass bottle

Sigma Aldrich - W204218

Biochem/physiol Actions
Organosulfur compound from garlic that inhibits chemically-induced carcinogenesis in experimental animals. Competitive inhibitor of Cytochrome P450 2E1 (CYP2E1) that, in turn, blocks the activation of several chemcal carcinogens.
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 32660

Biochem/physiol Actions
Organosulfur compound from garlic that inhibits chemically-induced carcinogenesis in experimental animals. Competitive inhibitor of Cytochrome P450 2E1 (CYP2E1) that, in turn, blocks the activation of several chemcal carcinogens.