1,4-Dimethyl 2-acetylbutanedioate

C₈H₁₂O₅CAS 10420-33-4188.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₂O₅
Molar mass: 188.18 g/mol
Exact mass: 188.0685 Da
Melting point: 32–32.5 °C
Boiling point: 84 °C
logP: -0.07Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10420-33-4

SMILES

COC(=O)CC(C(C)=O)C(=O)OC

InChIKey

XREKLQOUFWBSFH-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3

Weigh it out

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

Names and synonyms

8 names

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester
Succinic acid, acetyl-, dimethyl ester
Butanedioic acid, acetyl-, dimethyl ester
Acetylsuccinic acid, dimethyl ester
Acetosuccinic acid, dimethyl ester
Dimethyl acetylsuccinate
Dimethyl 2-acetylsuccinate
2-Acetyl-succinic acid dimethyl ester

Work with 1,4-Dimethyl 2-acetylbutanedioate

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

Diethyl 2-acetylsuccinate1115-30-656 % similar Dimethyl (R)-(+)-methylsuccinate22644-27-555 % similar (S)-(-)-Methylsuccinic acid dimethyl ester63163-08-655 % similar Dimethyl malate38115-87-653 % similar (S)-(-)-Dimethyl malate617-55-053 % similar D-(+)-Malic acid dimethyl ester70681-41-353 % similar Methyl 2-hexylacetoacetate70203-04-253 % similar Methyl 2-acetyl-3-oxobutanoate4619-66-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethyl oxalacetate108-56-5 2,3-O-Isopropylidene-D-ribonolactone30725-00-9 Dimethyl 3-oxohexanedioate5457-44-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook