1-(ethylsulfanyl)ethan-1-one

• ChemBase ID: 108050
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: CCSC(=O)C
• Canonical SMILES: CCSC(=O)C
• InChI: InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
• InChIKey: APTGPWJUOYMUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)ethan-1-one
• IUPAC Traditional name: ethanethioic acid, ethyl ester
• Synonyms: Ethyl thioacetate; ETHYL THIOACETATE; 硫代乙酸乙酯

Database IDs

• CAS Number: 625-60-5
• EC Number: 210-904-9
• MDL Number: MFCD00015178
• PubChem SID: 162095465; 24901606
• PubChem CID: 61171
• FEMA ID: 3282
• Council of Europe Number: 11665
• Flavis Number: 12.018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.93020785
• LogD (pH = 7.4): 0.93020785
• Log P: 0.93020785
• Molar Refractivity: 28.5063 cm^3
• Polarizability: 11.272957 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C(lit.)
• Flash Point: 18 °C; 64.4 °F
• Density: 0.979 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Organoleptic: coffee; alliaceous (onion, garlic)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H318-H335
• GHS Precautionary statements: P210-P261-P280-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 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: NI
• Linear Formula: CH3COSC2H5

DETAILS

MP Biomedicals - 05205886

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W328200

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