Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010008
Common Nameβ-Citronellol
Systematic Name-
Synonyms-
Exact Mass
156.1514 (neutral)    Calculate m/z:
FormulaC10H20O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem CID101977
KEGG IDC09849
HMDB IDHMDB0035093
CHEBI ID10360
CAYMAN ID23464
InChIKeyQMVPMAAFGQKVCJ-SNVBAGLBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
SMILES[C@H](C)(CCO)CC/C=C(\C)/C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
187.71Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP3.04Molar
Refractivity
50.02