3-(methylsulfanyl)butanal

• ChemBase ID: 149741
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CC(CC=O)SC
• Canonical SMILES: CC(SC)CC=O
• InChI: InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
• InChIKey: NCBDFIPMWRKPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)butanal
• IUPAC Traditional name: 3-(methylsulfanyl)butanal
• Synonyms: 3-(Methylthio)butanal; 3-(Methylmercapto)butyraldehyde; 3-(Methylthio)butanal; 3-(Methylthio)butyraldehyde; 3-(甲硫基)丁醛; 3-(甲基硫代)丁醛

Database IDs

• CAS Number: 16630-52-7
• EC Number: 240-678-7
• MDL Number: MFCD00036622
• PubChem SID: 24901673; 162243903
• PubChem CID: 61845
• FEMA ID: 3374
• Council of Europe Number: 11687
• Flavis Number: 12.056

CALCULATED PROPERTIES

• Acid pKa: 16.961332
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9889784
• LogD (pH = 7.4): 0.9889784
• Log P: 0.9889784
• Molar Refractivity: 33.2675 cm^3
• Polarizability: 13.07208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64 °C/10 mmHg(lit.); 63-65°C/11mm
• Flash Point: 143.6 °F; 62 °C; 62°C(144°F)
• Density: 1.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)
• Vapor Pressure: 60 mmHg ( 20 °C)
• Vapor Density: 4.1 (vs air)
• Organoleptic: potato

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 95%
• Grade: FG; Halal; Kosher; NI
• Impurities: <4% 2-butenal
• Linear Formula: CH3CH(SCH3)CH2CHO