1-(butyldisulfanyl)butane

• ChemBase ID: 140167
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: CCCCSSCCCC
• Canonical SMILES: CCCCSSCCCC
• InChI: InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
• InChIKey: CUDSBWGCGSUXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butyldisulfanyl)butane
• IUPAC Traditional name: dibutyl disulfide
• Synonyms: Butyl disulfide; Dibutyl disulfide; 二硫二丁烷; 二丁基二硫

Database IDs

• CAS Number: 629-45-8
• EC Number: 211-091-3
• MDL Number: MFCD00009467
• Beilstein Number: 1735184
• PubChem SID: 24892136; 162234411
• PubChem CID: 12386

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9464052
• LogD (pH = 7.4): 3.9464052
• Log P: 3.9464052
• Molar Refractivity: 54.8388 cm^3
• Polarizability: 21.651815 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-233 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Vapor Pressure: 52 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 7/9-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3SS(CH2)3CH3

DETAILS

Sigma Aldrich - B93989

Packaging
25, 100 mL in glass bottle