dibutyl sulfate

• ChemBase ID: 134624
• Molecular Formular: C8H18O4S
• Molecular Mass: 210.29112
• Monoisotopic Mass: 210.09258006
• SMILES: CCCCOS(=O)(=O)OCCCC
• Canonical SMILES: CCCCOS(=O)(=O)OCCCC
• InChI: InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3
• InChIKey: LMEDOLJKVASKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl sulfate
• IUPAC Traditional name: sulfuric acid, dibutyl ester
• Synonyms: n-Butyl sulfate; Di-n-butyl sulfate; Butyl sulfate; Dibutyl sulfate; 硫酸二正丁酯; 硫酸丁酯; 硫酸二丁酯

Database IDs

• CAS Number: 625-22-9
• MDL Number: MFCD00059420
• Beilstein Number: 1707498
• PubChem SID: 162228900
• PubChem CID: 12239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5621674
• LogD (pH = 7.4): 2.5621674
• Log P: 2.5621674
• Molar Refractivity: 50.4826 cm^3
• Polarizability: 21.08892 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/6mm
• Density: 1.060; 1.062 g/mL at 20 °C(lit.)
• Refractive Index: 1.4205; n20/D 1.421

Safety Information

• RTECS: WS7700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%
• Linear Formula: (CH3CH2CH2CH2O)2SO2