3-sulfanylbutan-2-one

• ChemBase ID: 140296
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: CC(C(=O)C)S
• Canonical SMILES: CC(=O)C(S)C
• InChI: InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
• InChIKey: XLMPYCGSRHSSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbutan-2-one
• IUPAC Traditional name: 2-butanone, 3-mercapto-
• Synonyms: 3-sulfanylbutan-2-one; 3-Mercapto-2-butanone; 3-Mercapto-2-butanone solution; 3-巯基-2-丁酮; 3-巯基-2-丁酮 溶液; 3-硫基-2-丁酮

Database IDs

• CAS Number: 40789-98-8
• EC Number: 255-082-2
• MDL Number: MFCD00085206
• PubChem SID: 24901621; 24901620; 162234540
• PubChem CID: 38679
• FEMA ID: 3298
• Council of Europe Number: 11497
• Flavis Number: 12.047

CALCULATED PROPERTIES

• Acid pKa: 9.498789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.90156907
• LogD (pH = 7.4): 0.89841264
• Log P: 0.9016095
• Molar Refractivity: 28.5179 cm^3
• Polarizability: 11.230465 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-49 °C/15 mmHg(lit.); 50°C/18mm
• Flash Point: 116.6 °F; 176 °F; 47 °C; 47°C(117°F); 80 °C
• Density: 1.015; 1.035 g/mL at 25 °C(lit.); 1.142 g/mL at 25 °C
• Refractive Index: 1.4750; n20/D 1.4352
• Hydrophobicity(logP): 0.406
• Organoleptic: chocolate; coffee; alliaceous (onion, garlic); meaty

Safety Information

• Storage Warning: Light Sensitive
• RTECS: EL9050000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; 95%; 98%, stab. with 0.1% Calcium carbonate
• Concentration: 10 wt. % in triacetin
• Grade: Halal; Kosher
• Linear Formula: CH3CH(SH)COCH3; CH3COCH2SHCH3

DETAILS

Sigma Aldrich - W329800

Biochem/physiol Actions
Taste at 0.3-1.0 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - W329810

Packaging
1 sample in glass bottle