Methyl 3-oxohexanoate

C7H12O3CAS 30414-54-1144.17 g/mol

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OOO
EsterKetone

Properties

Molecular formula
C7H12O3
Molar mass
144.17 g/mol
Exact mass
144.0786 Da
Boiling point
85–90 °C (at 14 Torr)
logP
0.92Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
30414-54-1
SMILES
CCCC(=O)CC(=O)OC
InChIKey
SJPCQNABHNCLPB-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Hexanoic acid, 3-oxo-, methyl ester
  • Caproic acid, β-oxo-, methyl ester
  • Methyl 3-oxocaproate
  • Methyl butyrylacetate
  • Methyl 3-ketohexanoate
  • 3-Oxohexanoic acid methyl ester

Work with Methyl 3-oxohexanoate

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 3-oxoheptanoate39815-78-679 % similar Dimethyl 3-oxohexanedioate5457-44-370 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-268 % similar Methyl butyrate623-42-765 % similar Methyl 3-oxopentanoate30414-53-064 % similar Ethyl 3-oxohexanoate3249-68-163 % similar Methyl 4-chloroacetoacetate32807-28-657 % similar Methyl 4-methoxyacetoacetate41051-15-457 % 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

PubChem CAS Common Chemistry NIST WebBook