Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Dodecanoic Acid

Graphical representations:


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Molecular Formula: C12H24O2

Natural Isotopic Abundance Mass: 200.31776

Mono-Isotopic Molecular Masses:

  • C12N14: 200.1776300146
  • C13N14: 212.2178880682
  • C12N15: 200.1776300146
  • C13N15: 212.2178880682

InChI string: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

PubChem Compound (CID): 3893
CAS Registry number: 14622-13-0 4696-56-4 7632-48-6 629-25-4 15337-60-7 4040-48-6 10124-65-9 143-07-7 8045-27-0 8000-62-2 203714-07-2 2437-23-2
Sigma-Aldrich: W261416_ALDRICH
ChEBI: CHEBI:30805
ChemBank: NCIOpen2_009480
HSDB: 6814
ChemIDplus: 000143077
ChemSpider: 11212603
MMDB: 59468.3
EINECS: 205-582-1
CCRIS: 669
NMRShiftDB: 10008731
NIAID: 049202
DTP/NCI: 5026
CambridgeSoft Corporation: 5637
EPA DSSTox: 33602
LipidMAPS: LMFA01010012
DrugBank: DB03017
KEGG Compound ID: C02679
Beilstein Handbook Reference: 4-02-00-01082
NCGC: NCGC00090919-01
NIST Chemistry WebBook: 2756786499
MMCD: cq_01637
MDL: MFCD00002736
PDB Compound ID: DAO LAU

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,