bis(2H5)ethyl sulfate

• ChemBase ID: 136600
• Molecular Formular: C4H10O4S
• Molecular Mass: 154.1848
• Monoisotopic Mass: 154.0299798
• SMILES: CCOS(=O)(=O)OCC
• Canonical SMILES: CCOS(=O)(=O)OCC
• InChI: InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
• InChIKey: DENRZWYUOJLTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₅)ethyl sulfate
• IUPAC Traditional name: bis(^2H₅)ethyl sulfate
• Synonyms: Ethyl sulfate-d10; Sulfuric acid diethyl ester-d10; Diethyl sulfate-d10

Database IDs

• MDL Number: MFCD20264895
• PubChem SID: 162230870
• PubChem CID: 71309939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62798536
• LogD (pH = 7.4): 0.62798536
• Log P: 0.62798536
• Molar Refractivity: 32.2326 cm^3
• Polarizability: 13.813736 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.250 g/mL at 25 °C
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22-34
• Safety Statements: 53-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332-H340-H350
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 95 atom % D
• Mol. Weight: mol wt 163.74 by atom % calculation
• Linear Formula: (C2D5O)2SO2

DETAILS

Sigma Aldrich - 750956

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.