3-methyl-1-[(3-methylbutyl)sulfanyl]butane

• ChemBase ID: 138555
• Molecular Formular: C10H22S
• Molecular Mass: 174.34668
• Monoisotopic Mass: 174.1442217
• SMILES: CC(C)CCSCCC(C)C
• Canonical SMILES: CC(CCSCCC(C)C)C
• InChI: InChI=1S/C10H22S/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: JWEWNTJADCWFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylbutyl)sulfanyl]butane
• IUPAC Traditional name: diisoamyl sulfide
• Synonyms: Isoamyl sulfide; Bis(3-methylbutyl) sulfide; Isopentyl sulfide; Diisopentyl sulfide; 二异戊基硫醚

Database IDs

• CAS Number: 544-02-5
• MDL Number: MFCD00026522
• PubChem SID: 24879445; 162232809
• PubChem CID: 10990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2378597
• LogD (pH = 7.4): 4.2378597
• Log P: 4.2378597
• Molar Refractivity: 55.8345 cm^3
• Polarizability: 22.254189 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49 °C/0.1 mmHg(lit.); 79-80°C/7mm
• Flash Point: 183.2 °F; 84 °C
• Density: 0.834 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98%; 98%
• Linear Formula: [(CH3)2CH(CH2)2]2S