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
geranyl 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

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

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

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