Structure Database (LMSD)

Common Name
Geranyl acetate
Systematic Name
3,7-Dimethyl-2E,6-octadienyl acetate
Synonyms
LM ID
LMFA07010189
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
SFE 12:2
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]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rosa (#3764)
Magnoliopsida (#3398)
Pollen and flower volatiles in two Rosa species,
Phytochemistry, 1987

String Representations

InChiKey (Click to copy)
HIGQPQRQIQDZMP-DHZHZOJOSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
SMILES (Click to copy)
O(C(=O)C)C/C=C(\C)/CC/C=C(\C)/C

Other Databases

KEGG ID
C09861
CHEBI ID
5331
PubChem CID
1549026
Cayman ID
22184
PDB ID
SOU

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 225.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 59.55

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Created at
-
Updated at
19th Jun 2024