Identification

PhytoHub ID
PHUB000047
Name
Geranyl acetate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
196.29
Monoisotopic Mass
196.146329884
Chemical Formula
C12H20O2
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
InChI Key
HIGQPQRQIQDZMP-DHZHZOJOSA-N
InChI Identifier
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
CC(C)=CCC\C(C)=C\COC(C)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.90e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
4.11
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
26.3
Refractivity
60.333600000000004
Polarizability
23.609741514763815
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.004434726067085
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty alcohol esters
Direct Parent Name
Fatty alcohol esters
Alternative Parent Names
["Acyclic monoterpenoids", "Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Linear monoterpenes", "Wax monoesters", "acetate ester", "monoterpenoid"]
Substituent Names
["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty alcohol ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP001212MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001213MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001498MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001499MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005793MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006015MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006016MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006251MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007159MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007160MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007163MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007166MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007537MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007554MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007635MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007651MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007652MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008042MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009848MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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