1-(methylsulfanyl)butan-1-one

• ChemBase ID: 107665
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCCC(=O)SC
• Canonical SMILES: CCCC(=O)SC
• InChI: InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
• InChIKey: GRLJIIJNZJVMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-(methylsulfanyl)butan-1-one
• Synonyms: S-Methyl thiobutyrate; S-Methyl thiobutanoate; S-Methyl thiobutanoate; Methyl thiobutyrate; METHYL THIOBUTYRATE; S-甲基硫代丁酸酯; S-硫代丁酸甲酯; S-硫代丁酸甲酯; 硫代丁酸甲酯

Database IDs

• CAS Number: 2432-51-1
• EC Number: 219-407-1
• MDL Number: MFCD00009872
• PubChem SID: 24901630; 162093676; 24856787
• PubChem CID: 62444
• FEMA ID: 3310
• Council of Europe Number: 2328
• Flavis Number: 12.032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8222823
• LogD (pH = 7.4): 1.8222823
• Log P: 1.8222823
• Molar Refractivity: 32.9364 cm^3
• Polarizability: 13.112589 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-143 °C/757 mmHg; 142-143 °C/757 mmHg(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.966 g/mL at 25 °C; 0.966 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.); n20/D 1.462
• Organoleptic: cheese; musty; alliaceous (onion, garlic); vegetable; animal

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CH2CH2COSCH3

DETAILS

Sigma Aldrich - 277819

Packaging
5 g in glass bottle

Sigma Aldrich - W331007

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum