1-(prop-2-en-1-ylsulfanyl)propan-1-one

• ChemBase ID: 140234
• Molecular Formular: C6H10OS
• Molecular Mass: 130.208
• Monoisotopic Mass: 130.04523594
• SMILES: CCC(=O)SCC=C
• Canonical SMILES: CCC(=O)SCC=C
• InChI: InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
• InChIKey: GKRISGLFPMFKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-ylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(prop-2-en-1-ylsulfanyl)propan-1-one
• Synonyms: S-Allyl thiopropionate; 硫代丙酸S-烯丙基酯

Database IDs

• CAS Number: 41820-22-8
• MDL Number: MFCD00209497; MFCD00040064
• PubChem SID: 162234478; 24901647
• PubChem CID: 61995
• FEMA ID: 3329
• Council of Europe Number: 11436
• Flavis Number: 12.101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0051856
• LogD (pH = 7.4): 2.0051856
• Log P: 2.0051856
• Molar Refractivity: 37.5473 cm^3
• Polarizability: 14.715375 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C; 48°C(119°F)
• Density: 0.965; 0.965 g/mL at 25 °C(lit.)
• Refractive Index: 1.482; n20/D 1.482(lit.)
• Organoleptic: coffee; sweet; alliaceous (onion, garlic)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; 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

Product Information

• Purity: ≥95%; 99%
• Linear Formula: C2H5COSCH2CH=CH2