β-Ketoadipic acid

C6H8O5CAS 689-31-6160.13 g/mol

Open in Covalent MOL file
OHOOOOH
Carboxylic acidKetone

Properties

Molecular formula
C6H8O5
Molar mass
160.13 g/mol
Exact mass
160.0372 Da
Melting point
124–125 °C
logP
-0.10Crippen estimate
Polar surface area
91.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
689-31-6
SMILES
O=C(O)CCC(=O)CC(=O)O
InChIKey
RTGHRDFWYQHVFW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

Weigh it out

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

Names and synonyms

7 names
  • Hexanedioic acid, 3-oxo-
  • 3-Oxohexanedioic acid
  • β-Oxoadipic acid
  • 3-Oxoadipic acid
  • 3-Ketoadipic acid
  • NSC 18511
  • Beta-Ketoadipic acid

Work with β-Ketoadipic 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

Acetonedicarboxylic acid542-05-270 % similar Succinylacetone51568-18-465 % similar Succinic acid110-15-663 % similar 5-Aminolevulinic acid106-60-560 % similar Malonic acid141-82-255 % similar Diammonium succinate2226-88-255 % similar Aminolevulinic acid hydrochloride5451-09-254 % similar Glutaric acid110-94-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook