Structure Database (LMSD)

Common Name
Citronellyl acetate
Systematic Name
(3R)-3,7-dimethyloct-6-en-1-yl acetate
Synonyms
LM ID
LMFA07010812
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
SFE 12:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JOZKFWLRHCDGJA-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1
SMILES (Click to copy)
[C@H](C)(CCOC(=O)C)CC/C=C(\C)/C

Other Databases

HMDB ID
HMDB0034844
PubChem CID
6708682

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 59.57

Admin

Created at
-
Updated at
6th Jun 2022