1-(ethylsulfanyl)butane

• ChemBase ID: 112549
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: CCCCSCC
• Canonical SMILES: CCCCSCC
• InChI: InChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3
• InChIKey: XJIRSLHMKBUGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)butane
• IUPAC Traditional name: ethyl butylsulfide
• Synonyms: ETHYL ISOAMYLSULFIDE; Ethyl n-butyl sulfide; n-Butyl ethyl sulfide; 正丁基乙基硫醚

Database IDs

• CAS Number: 5008-72-0; 638-46-0
• MDL Number: MFCD00039958
• Beilstein Number: 1731325
• PubChem SID: 162097427
• PubChem CID: 12528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6967306
• LogD (pH = 7.4): 2.6967306
• Log P: 2.6967306
• Molar Refractivity: 37.6123 cm^3
• Polarizability: 14.866667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C
• Flash Point: 36°C(97°F)
• Density: 0.850
• Refractive Index: 1.4500

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 23
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05224582

MP Biomedicals Rare Chemical collection