dipropyl sulfate

• ChemBase ID: 139463
• Molecular Formular: C6H14O4S
• Molecular Mass: 182.23796
• Monoisotopic Mass: 182.06127993
• SMILES: CCCOS(=O)(=O)OCCC
• Canonical SMILES: CCCOS(=O)(=O)OCCC
• InChI: InChI=1S/C6H14O4S/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3
• InChIKey: JYCKNDWZDXGNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipropyl sulfate
• IUPAC Traditional name: dipropyl sulfate
• Synonyms: Propyl sulfate; Dipropyl sulfate; 二丙基硫酸; 硫酸二丙酯

Database IDs

• CAS Number: 598-05-0
• MDL Number: MFCD00059243
• Beilstein Number: 1705816
• PubChem SID: 162233711
• PubChem CID: 69015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6730301
• LogD (pH = 7.4): 1.6730301
• Log P: 1.6730301
• Molar Refractivity: 41.2806 cm^3
• Polarizability: 17.442106 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.109 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.413

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: (CH3CH2CH2O)2SO2

DETAILS

Sigma Aldrich - 95528

Packaging
10 g in glass bottle