2-methylthiolan-3-one

• ChemBase ID: 150039
• Molecular Formular: C5H8OS
• Molecular Mass: 116.18142
• Monoisotopic Mass: 116.02958588
• SMILES: CC1C(=O)CCS1
• Canonical SMILES: O=C1CCSC1C
• InChI: InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
• InChIKey: YMZZPMVKABUEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiolan-3-one
• IUPAC Traditional name: 2-methylthiolan-3-one
• Synonyms: 2-methylthiolan-3-one; 2-Methyltetrahydrothiophen-3-one; 2-Methyldihydrothiophen-3(2H)-one; 2-甲基四氢噻吩-3-酮

Database IDs

• CAS Number: 13679-85-1
• EC Number: 237-183-3
• MDL Number: MFCD00078280
• Beilstein Number: 106443
• PubChem SID: 162244201; 24901752
• PubChem CID: 61664
• FEMA ID: 3512
• Council of Europe Number: 11601
• Flavis Number: 15.023

CALCULATED PROPERTIES

• Acid pKa: 18.058392
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1231825
• LogD (pH = 7.4): 1.1231825
• Log P: 1.1231825
• Molar Refractivity: 31.3584 cm^3
• Polarizability: 12.350839 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C/28 mmHg(lit.); 83-84°C/18mm
• Flash Point: 159.8 °F; 69°C(156°F); 71 °C
• Density: 1.116; 1.119 g/mL at 25 °C(lit.)
• Refractive Index: 1.5080; n20/D 1.508(lit.)
• Hydrophobicity(logP): 0.689
• Organoleptic: butter; balsamic

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 23-36; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 97%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C5H8OS

DETAILS

Sigma Aldrich - W351202

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