diethyl sulfate

• ChemBase ID: 127005
• Molecular Formular: C4H10O4S
• Molecular Mass: 154.1848
• Monoisotopic Mass: 154.0299798
• SMILES: O=S(=O)(OCC)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: diethyl sulfate
• IUPAC Traditional name: diethyl sulfate
• Synonyms: Sulfuric acid diethyl ester; Diethyl sulfate; Ethyl sulfate; Diethyl sulfate; 二乙基硫酸; 硫酸乙酯; 硫酸二乙酯

Database IDs

• CAS Number: 64-67-5
• EC Number: 200-589-6
• MDL Number: MFCD00009099
• Beilstein Number: 1209714
• Merck Index: 143130
• PubChem SID: 162221328; 24859256; 24893316
• PubChem CID: 6163
• CHEMBL: 163100
• Chemspider ID: 5931
• KEGG ID: C14706
• Wikipedia Title: Diethyl_sulfate

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

• Solubility: 0.7 g/100 mL in water
• Apperance: Colorless liquid
• Melting Point: -24 °C(lit.); -25°C; -25°C
• Boiling Point: 208 °C(lit.); 208°C dec.; 209°C (''decomp.'')
• Flash Point: 104 °C (219.2°F); 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.177; 1.177 g/mL at 25 °C(lit.); 1.2 g/mL
• Refractive Index: 1.3990; n20/D 1.399(lit.)
• Vapor Pressure: <0.01 mmHg ( 20 °C); 2 mmHg ( 55 °C)
• Vapor Density: 5.3 (vs air)

Safety Information

• RTECS: WS7875000
• European Hazard Symbols: Carc. Cat. 2; Muta. Cat. 2; Toxic (T); Toxic (T)
• UN Number: 1594; UN1594
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-46-20/21/22-34; R45 R46 R20/21/22 R34
• Safety Statements: 53-45; S53 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  3

  1
• GHS Hazard statements: H302-H312-H314-H332-H340-H350; H340-H350-H314-H302-H312-H332
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1594 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: (C2H5O)2SO2

DETAILS

Sigma Aldrich - D100706

Packaging
1, 2, 4 kg in glass bottle
100 g in glass bottle

REFERENCES

• Esterification of thermally unstable carboxylic acids, e.g. ?-keto acids, can be achieved in high yield in the presence of DBN (1,5-Diazabicyclo[4.3.0]non-5-ene, A13437): Synth. Commun., 6, 89 (1976).