Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C10H18O

Natural Isotopic Abundance Mass: 154.24932

Mono-Isotopic Molecular Masses:

  • C12N14: 154.1357651999
  • C13N14: 164.1693135779
  • C12N15: 154.1357651999
  • C13N15: 164.1693135779

InChI string: InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

PubChem Compound (CID): 2758
CAS Registry number: 8024-53-1 8024-52-0 10458-11-4 470-82-6
Sigma-Aldrich: C80601_ALDRICH
ChEBI: CHEBI:27961
HSDB: 991
ChemIDplus: 000470826
ChemSpider: 13885235
MMDB: 32734.4
EINECS: 207-431-5
CCRIS: 3727
NMRShiftDB: 10008910
NIAID: 014671
DTP/NCI: 6171
EPA DSSTox: 32769
ZINC: ZINC00967566
NINDS Approved Drug Screening Program: 01500294
DrugBank: DB03852
KEGG Compound ID: D04115
ChemDB: 3966024
NCGC: NCGC00178671-01
NIST Chemistry WebBook: 1151014208
MMCD: cq_06514
MDL: MFCD00167977
PDB Compound ID: CNL

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,