Methyl α,α-dimethylacetoacetate

C₇H₁₂O₃CAS 38923-57-8144.17 g/mol

Open in Covalent MOL file

Ester Ketone

Properties

Molecular formula: C₇H₁₂O₃
Molar mass: 144.17 g/mol
Exact mass: 144.0786 Da
Density: 0.9955 g/mL (at 20 °C)
Boiling point: 95–100 °C (at 0.2 Torr)
logP: 0.77Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H227 Combustible liquid100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

38923-57-8

SMILES

COC(=O)C(C)(C)C(C)=O

InChIKey

LVSDLZIEHYYLTC-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3

Weigh it out

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

Names and synonyms

5 names

Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester
Methyl 2,2-dimethyl-3-oxobutanoate
Methyl 2,2-dimethylacetoacetate
Methyl 2,2-dimethyl-3-oxobutyrate
NSC 93904

Work with Methyl α,α-dimethylacetoacetate

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 2-bromo-2-methylpropanoate23426-63-350 % similar Methyl pivalate598-98-150 % similar Methyl alpha-hydroxyisobutyrate2110-78-345 % similar 1,1'-Dimethyl 2,2'-(1,2-diazenediyl)bis(2-methylpropanoate)2589-57-345 % similar Methyl 2-fluoroisobutyrate338-76-145 % similar Methyl 1-methylcyclopropane-1-carboxylate6206-25-345 % similar Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate1459-96-743 % similar Dimethyl tetrafluorosuccinate356-36-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 3-ethoxy-2-propenoate1001-26-9 Methyl tetrahydropyran-4-carboxylate110238-91-0 4-(2-Hydroxypropoxy)-2-butyn-1-ol1606-79-7 Ethyl tetrahydrofuroate16874-34-3 4-Hydroxycyclohexanecarboxylic acid17419-81-7 Methyl tetrahydropyran-3-carboxylate18729-20-9 Ethyl 3-methyl-2-oxobutanoate20201-24-5 Butyl pyruvate20279-44-1

Elsewhere

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