BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

3-methyl-2-oxopentanoic Acid

3-Methyl-2-oxopentanoic Acid bmse000319 - Data bmse000574 - Data

3_Methyl_2_oxopentanoic_acid synonyms

3-Methyl-2-oxopentanoic acid calcium salt dihydrate; 2-KETO-3-METHYL-VALERATE; alpha-keto-beta-methyl-valerate; 3-Methyl-2-oxopentanoate; 2-Oxo-3-methylvalerate; 3-methyl-2-oxopentanoate; 2-oxo-3-methylvalerate; 2-oxo-3-methylpentanoate; 2-OXO-3-METHYLVALERIC ACID; (S)-3-methyl-2-oxopentanoate; 3-Methyl-2-oxovaleric acid

Wikipedia:

Graphical representations:

3_Methyl_2_oxopentanoic_acid

View large 3D structure

Molecular Formula: C6H10O3

Natural Isotopic Abundance Mass: 130.1418

Mono-Isotopic Molecular Masses:

  • C12N14: 130.0629941873
  • C13N14: 136.0831232141
  • C12N15: 130.0629941873
  • C13N15: 136.0831232141

InChI string: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

PubChem Compound (CID): 47 2724058
CAS Registry number: 66872-74-0
Sigma-Aldrich: 198978_ALDRICH
ChemIDplus: 066872740
ChemSpider: 2006229
EINECS: 266-503-4
MMCD: cq_02070
MDL: MFCD00002584

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)