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alpha-Ketoisovaleric acid

Athanor · official

C5H8O3 · 116.11 g/mol

IUPAC name: 3-methyl-2-oxobutanoic acid

Also called 3-methyl-2-oxobutanoate, valine keto acid, KIV, alpha-ketoisovalerate, ketoisovalerate

Metabolites
Open in Athanor
The structure of alpha-Ketoisovaleric acid
Drawn from its SMILES with RDKit
CorrosiveHarmful or irritantDangerHarmful if swallowed · Causes severe skin burns and eye damage · Causes serious eye damage

Names and identifiers

IUPAC name
3-methyl-2-oxobutanoic acid
Synonyms
3-methyl-2-oxobutanoate, valine keto acid, KIV
+ 39 more

alpha-ketoisovalerate, ketoisovalerate, 3-Methyl-2-oxobutanoic acid, 3-Methyl-2-oxobutyric acid, alpha-Ketoisovalerate, alpha-ketovaline, 2-Oxo-3-methylbutanoic acid, Dimethylpyruvic acid, Butanoic acid, 3-methyl-2-oxo-, 2-ketovaline, 2-keto-3-methylbutyric acid, Isopropylglyoxylic acid, 2-Oxo-3-methylbutyric acid, alpha-Oxoisovaleric acid, alpha-keto-valine, 2-Ketoisovalerate, alpha-oxo-beta-methylbutyricacid, 34P71D50E0, CHEBI:16530, alpha-Oxo-beta-methylbutyric acid, FEMA NO. 3869, ACID-, calcium ketovaline, RefChem:555768, 212-065-4, 3-methyl-2-oxo-butanoic acid, 2-Ketoisovaleric acid, 2-Oxoisovaleric acid, 2-oxoisovalerate, MFCD00040427, alpha-keto-isovaleric acid, 3-methyl-2-oxo-Butyric acid, CHEMBL146554, 2-Oxo-3-methylbutanoic acid >90%, alpha-oxoisovalerate, 3-methyl-2-ketobutanoic acid, a-ketoisovaleric acid, ketoisovaleric acid, 3-Methyl-2-oxobuttersaeure, Dimethylpyruvate

Molecular formula
C5H8O3
Empirical formula
C5H8O3
Molecular weight
116.11 g/mol
Exact mass
116.04734
CAS number
759-05-7
PubChem CID
49
Canonical SMILES
CC(C)C(=O)C(=O)O
Isomeric SMILES
CC(C)C(=O)C(=O)O
InChI
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.6
H-bond donors
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2
TPSA (Ų)
54.4
Formal charge
0
XLogP3
0.7 PubChem
Complexity
115 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C51.72%
  • H6.94%
  • O41.34%

Isotope pattern

100%116.0475.6%117.051118.052

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.3 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.61 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.26 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 116.12
  • log P ≤ 5 (Crippen): 0.3
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 3 company reports to ECHA. Source [1].

  • Corrosive
  • Harmful or irritant
  • H302Harmful if swallowed (33.3% of reports)
  • H314Causes severe skin burns and eye damage (66.7% of reports)
  • H318Causes serious eye damage (33.3% of reports)

Precautionary statements: P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Safety data sheets on the supplier’s page: eMolecules, Mcule, Sinfoo Biotech.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.