Dimethyl sulfate

C₂H₆O₄SCAS 77-78-1126.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂H₆O₄S
Molar mass: 126.13 g/mol
Exact mass: 125.9987 Da
Density: 1.3322 g/mL (at 20 °C)
Melting point: −27 °C
Boiling point: 187.5 °C (at 769 Torr)
Flash point: 83 °C (closed cup)
Water solubility: 28 g/L (18 °C)
logP: -0.48Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H330 Fatal if inhaledAcute toxicity, inhalation
H341 Suspected of causing genetic defectsGerm cell mutagenicity
H350 May cause cancerCarcinogenicity

Harmonised EU classification (CLP Annex VI, index 016-023-00-4), via PubChem.

Precautionary statements

P203, P260, P261, P264, P270, P271, P272, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P320, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

77-78-1

SMILES

COS(=O)(=O)OC

InChIKey

VAYGXNSJCAHWJZ-UHFFFAOYSA-N

InChI

InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

4 names

Sulfuric acid, dimethyl ester
Methyl sulfate
Dimethyl sulphate
NSC 56194

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 77-78-1. Each row opens the sheet with its composition and PDF.

Dimethyl sulfate > 95 %Fisher Scientific UK · 2023-10-11

Open in the SDS library

Work with Dimethyl sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl methanesulfonate66-27-344 % similar Methyl fluorosulfonate421-20-542 % similar Methyl chlorosulphate812-01-142 % similar Methyl ethanesulfonate1912-28-338 % similar Methyl trifluoromethanesulfonate333-27-736 % similar Sodium methyl sulfate512-42-536 % similar Potassium monomethylsulfate562-54-936 % similar Bis(trimethylsilyl) sulfate18306-29-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isethionic acid107-36-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia