chempirical

6-Oxoheptanoic acid

C7H12O3CAS 3128-07-2144.17 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C7H12O3
Molar mass
144.17 g/mol
Exact mass
144.0786 Da
Melting point
33 °C
Boiling point
166–167 °C (at 9 Torr)
logP
1.22Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Hazards

Danger
Corrosive (GHS05)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number
3128-07-2
SMILES
CC(=O)CCCCC(=O)O
InChIKey
IZOQMUVIDMLRDC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)

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Names and synonyms

8 names
  • Heptanoic acid, 6-oxo-
  • 6-Ketoheptanoic acid
  • ε-Oxoenanthic acid
  • Acetovaleric acid
  • 6-Oxoenanthic acid
  • 5-Acetylvaleric acid
  • ε-Ketoheptanoic acid
  • NSC 167591

Reactions

Work with 6-Oxoheptanoic acid

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

5-Oxohexanoic acid3128-06-191 % similar Levulinic acid123-76-274 % similar Adipic acid124-04-967 % similar Pimelic acid111-16-064 % similar Sebacic acid111-20-664 % similar Azelaic acid123-99-964 % similar Pentadecanedioic acid1460-18-064 % similar Undecanedioic acid1852-04-664 % 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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