Dimethyl itaconate
Properties
- Molecular formula
- C7H10O4
- Molar mass
- 158.15 g/mol
- Exact mass
- 158.0579 Da
- Density
- 1.1246 g/mL (at 20 °C)
- Melting point
- 38 °C
- Boiling point
- 208 °C
- logP
- 0.28Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 3
Hazards
Danger
- H302 Harmful if swallowed22.2% of notifiers
- H314 Causes severe skin burns and eye damage22.2% of notifiers
- H315 Causes skin irritation22.2% of notifiers
- H317 May cause an allergic skin reaction44.4% of notifiers
- H319 Causes serious eye irritation11.1% of notifiers
- H335 May cause respiratory irritation22.2% of notifiers
Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
617-52-7SMILES
C=C(CC(=O)OC)C(=O)OCInChIKey
ZWWQRMFIZFPUAA-UHFFFAOYSA-NInChI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- Butanedioic acid, 2-methylene-, 1,4-dimethyl ester
- Succinic acid, methylene-, dimethyl ester
- Butanedioic acid, methylene-, dimethyl ester
- Itaconic acid dimethyl ester
- Methylenesuccinic acid dimethyl ester
- Dimethyl methylenesuccinate
- Methyl 4-methoxy-2-methylene-4-oxobutanoate
- Dimethyl methylenebutanedioate
- NSC 9385
- Dimethyl 2-methylenesuccinate
- Methylenebutanedioic acid dimethyl ester
- 1,4-Dimethyl 2-methylidenebutanedioate
- 2-Methylene-succinic acid dimethyl ester
- 2-(Methylene)butanedioic dimethyl ester
Work with Dimethyl itaconate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Itaconic anhydride2170-03-857 % similar
Methyl 2-(bromomethyl)-2-propenoate4224-69-557 % similar
Dimethyl malonate108-59-856 % similar
1,5-Dimethyl 3-oxopentanedioate1830-54-250 % similar
Methyl 2-benzylprop-2-enoate3070-71-147 % similar
Dimethyl 2-oxoglutarate13192-04-647 % similar
Methyl acetoacetate105-45-347 % similar
Dibutyl itaconate2155-60-446 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
trans-1,2-Cyclopentanedicarboxylic acid1461-97-8
2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-0
1,3-Cyclopentanedicarboxylic acid4056-78-4
Methyl 2-acetyl-3-oxobutanoate4619-66-3
Succinylacetone51568-18-4
Ethyl 2,4-dioxovalerate615-79-2
Dimethyl 1,1-cyclopropanedicarboxylate6914-71-2
Allylidene diacetate869-29-4