BMRB

Biological Magnetic Resonance Data Bank


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

1-Hexadecanol

1-Hexadecanol bmse000487 - Data

1-Hexadecanol synonyms

Cachalot C-52; Crodacol-CAT; n-hexadecyl alcohol; Hexadecan-1-ol; Lanol C; hexadecan-1-ol; Cyclal cetyl alcohol; Product 308; Cetyl alcohol (NF); CETYL ALCOHOL; Cetanol

Wikipedia:

Graphical representations:

1-Hexadecanol image

View large 3D structure

Molecular Formula: C16 H34 O

Natural Isotopic Abundance Mass: 242.44056

Mono-Isotopic Molecular Masses:

  • C12N14: 242.2609657135
  • C13N14: 258.3146431183
  • C12N15: 242.2609657135
  • C13N15: 258.3146431183

InChI String: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

canonical and isomeric SMILES: CCCCCCCCCCCCCCCCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
hexadecan-1-ol

PubChem Substance (SID):   85165271   588000   198361
PubChem Compound (CID):   2682
KEGG: Compound ID   D00099
CAS Registry IDs:   36653-82-4   67762-30-5   36311-34-9
PDB Chemical Component   PL3
Miscellaneous Databases and IDs:   Sigma-Aldrich 258741_ALDRICH   ChEBI CHEBI:16125   EPA DSSTox 28325   LipidMAPS LMFA05000061   ChemIDplus 036311349   ChemSpider 11444758   EINECS 252-964-9   NMRShiftDB 10008807   ChemDB 3965946   DTP/NCI 4194   NIST Chemistry WebBook 3499762760   MMCD cq_00560   MDL MFCD00004760

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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