Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102090045
Common Nameα-Terpinyl acetate
Systematic Name-
Synonyms-
Exact Mass
196.1463 (neutral)    Calculate m/z:
FormulaC12H20O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Menthane monoterpenoids [PR010209]
PubChem CID111037
KEGG IDC12300
HMDB IDHMDB0032051
InChIKeyIGODOXYLBBXFDW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
SMILESC1C(=CCC(C1)C(OC(C)=O)(C)C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
216.10Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.36Molar
Refractivity
57.46