Octanoic Acid

Octanoic Acid bmse000502 - Data

Octanoic synonyms

Octylic acid; C-8 acid; Caprylic acid; CH3-[CH2]6-COOH; octoic acid; Kaprylsaeure; n-octic acid; n-octanoic acid; Octanoic acid (USAN); Octanoic acid; capryloate

Wikipedia:

Graphical representations:

Octanoic

View large 3D structure

Molecular Formula: C8H16O2

Natural Isotopic Abundance Mass: 144.21144

Mono-Isotopic Molecular Masses:

  • C12N14: 144.1150297578
  • C13N14: 152.1418684602
  • C12N15: 144.1150297578
  • C13N15: 152.1418684602

InChI string: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

PubChem Compound (CID): 379
CAS Registry number: 68937-74-6 124-07-2
Sigma-Aldrich: C2875_SIGMA
ChEBI: CHEBI:28837
EPA DSSTox: 33803
ChemBank: NCIOpen2_009358
LipidMAPS: LMFA01010008
BioCyc: CPD-195
ChemIDplus: 068937746
SMID: OCA
ChemSpider: 11212653
MMDB: 62679.2
EINECS: 273-085-7
KEGG Compound ID: D05220
NCGC: NCGC00090957-01
NIST Chemistry WebBook: 1696520005
MMCD: cq_03621
MDL: MFCD00004429
PDB Compound ID: OCA

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)