methyl butanethioate

• ChemBase ID: 295790
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CCCC(=S)OC
• Canonical SMILES: CCCC(=S)OC
• InChI: InChI=1S/C5H10OS/c1-3-4-5(7)6-2/h3-4H2,1-2H3
• InChIKey: WRSAYLZFQLMHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl butanethioate
• IUPAC Traditional name: methyl butanethioate
• Synonyms: S-Methyl thiobutanoate; S-Methyl thiobutyrate; 硫代丁酸S-甲酯

Database IDs

• CAS Number: 2432-51-1
• EC Number: 219-407-1
• MDL Number: MFCD00009872
• Beilstein Number: 1848987
• PubChem SID: 180681321
• PubChem CID: 7567803

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9575224
• LogD (pH = 7.4): 1.9575224
• Log P: 1.9575224
• Molar Refractivity: 34.6316 cm^3
• Polarizability: 14.091616 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-143°C
• Flash Point: 34°C(93°F)
• Density: 0.966
• Refractive Index: 1.4620

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%