Hexanoic Acid

Hexanoic Acid bmse000351 - Data

Hexanoic synonyms

Hexanoate; LPA; n-Caproic acid; HEXANOIC ACID (CAPROIC ACID); n-hexanoic acid; hexoic acid; CH3-[CH2]4-COOH; Hexylic acid; capronic acid; caproic acid; NCIOpen2_005355

Wikipedia:

Graphical representations:

Hexanoic

View large 3D structure

Molecular Formula: C6H12O2

Natural Isotopic Abundance Mass: 116.15828

Mono-Isotopic Molecular Masses:

  • C12N14: 116.0837296294
  • C13N14: 122.1038586562
  • C12N15: 116.0837296294
  • C13N15: 122.1038586562

InChI string: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

PubChem Compound (CID): 8892
CAS Registry number: 70248-25-8 142-62-1
Sigma-Aldrich: 153745_ALDRICH
ChEBI: CHEBI:30776
ChemBank: NCIOpen2_005355
ChemIDplus: 070248258
ChemSpider: 11212699
MMDB: 42999.3
EINECS: 274-509-3
NMRShiftDB: 10008717
EPA DSSTox: 1607
KEGG Compound ID: C01585
NIST Chemistry WebBook: 1331893900
PDB Compound ID: 6NA

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)