Dimethyl oxalate
C₄H₆O₄·118.090 g/mol·CID 11120
IUPAC: dimethyl oxalate
Also known as: 553-90-2, METHYL OXALATE, Oxalic acid dimethyl ester, Ethanedioic acid, dimethyl ester, Dimethyloxalate (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
118.090g/mol
Exact Mass
118.026609Da
Monoisotopic Mass
118.026609Da
XLogP
-0.2
Polar Surface Area
52.6Ų
Complexity
92
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
4
Rotatable Bonds
3
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 118.1 g/mol
MW ≤ 500
✓ -0.2
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH314Causes severe skin burns and eye damageH315Causes skin irritationH318Causes serious eye damageH319Causes serious eye irritationH373May causes damage to organs through prolonged or repeated exposure
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₆O₄
butanedioic acid
CID 1110 · 118.1 g/mol
2-methylpropanedioic acid
CID 487 · 118.1 g/mol
2-formyloxyethyl formate
CID 12376 · 118.1 g/mol
acetyl ethaneperoxoate
CID 8040 · 118.1 g/mol
4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 97944 · 118.1 g/mol
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487 · 122.1 g/mol
2-acetyloxyacetic acid
CID 83766 · 118.1 g/mol
(3R,4R)-3,4-dihydroxyoxolan-2-one
CID 5325915 · 118.1 g/mol