Methyl 4-methyl-3-oxopentanoate

C7H12O3CAS 42558-54-3144.17 g/mol

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EsterKetone

Properties

Molecular formula
C7H12O3
Molar mass
144.17 g/mol
Exact mass
144.0786 Da
Boiling point
147–149 °C
logP
0.77Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 8 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
42558-54-3
SMILES
COC(=O)CC(=O)C(C)C
InChIKey
HNNFDXWDCFCVDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

8 names
  • Pentanoic acid, 4-methyl-3-oxo-, methyl ester
  • Methyl isobutyrylacetate
  • Isobutyrylacetic acid methyl ester
  • 4-Methyl-3-oxopentanoic acid methyl ester
  • Methyl 3-oxo-4-methylpentanoate
  • Methyl 3-isopropyl-3-oxopropanoate
  • Methyl isobutanoylacetate
  • Isobutanoyl methyl acetate

Work with Methyl 4-methyl-3-oxopentanoate

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

Methyl β-oxocyclopropanepropanoate32249-35-764 % similar Methyl 4,4-dimethoxyacetylacetate60705-25-164 % similar Ethyl isobutyrylacetate7152-15-060 % similar Dimethyl malonate108-59-858 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-658 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-252 % similar Methyl acetoacetate105-45-348 % similar Dimethyl 3-methylglutarate19013-37-748 % 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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