3-(methylsulfanyl)prop-1-ene

• ChemBase ID: 108755
• Molecular Formular: C4H8S
• Molecular Mass: 88.17132
• Monoisotopic Mass: 88.03467126
• SMILES: CSCC=C
• Canonical SMILES: CSCC=C
• InChI: InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
• InChIKey: NVLPQIPTCCLBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)prop-1-ene
• IUPAC Traditional name: allyl methyl sulfide
• Synonyms: ALLYL METHYL SULFIDE; Methyl propenyl sulfide; 3-Methylthio-1-propene; Allyl methyl sulfide; 烯丙基甲基硫化物; 烯丙基甲基硫醚

Database IDs

• CAS Number: 10152-76-8
• EC Number: 233-422-0
• MDL Number: MFCD00008657
• PubChem SID: 162094474; 24890770
• PubChem CID: 66282
• Chemspider ID: 21159856
• MeSH Name: allyl+methyl+sulfide
• Wikipedia Title: Allyl_methyl_sulfide

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8510513
• LogD (pH = 7.4): 1.8510513
• Log P: 1.8510513
• Molar Refractivity: 28.1036 cm^3
• Polarizability: 10.940921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91.85°C (365K); 91-93 °C(lit.); 91-93°C
• Flash Point: 18 °C; 18.0°C (64.4°F); 18°C(65°F); 64.4 °F
• Density: 0.803; 0.803 g cm^-3; 0.803 g/mL at 25 °C(lit.)
• Refractive Index: 1.4714; n20/D 1.4714(lit.)
• Odor: Garlic

Safety Information

• RTECS: UD1015000
• European Hazard Symbols: Flammable (F)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:10; R11
• Safety Statements: 16-29-33; S:9-16-29; S16, S29, S33
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS02
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 225; H225
• GHS Precautionary statements: 210; P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH2SCH3

DETAILS

MP Biomedicals - 05208612

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A34201

Packaging
5, 25 g in glass bottle
Protocols & Applications
Onion (Allium cepa) Plant Profile: bioactives, mechanism of action, references