Identification

PhytoHub ID
PHUB000048
Name
Geranyl acetone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
194.318
Monoisotopic Mass
194.167065328
Chemical Formula
C13H22O
IUPAC Name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
InChI Key
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
InChI Identifier
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
SMILES
CC(C)=CCC\C(C)=C\CCC(C)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.42e-02 g/l
LogS (ALOGPS)
-3.31
LogP (ALOGPS)
4.59
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
6
Polar Surface Area
17.07
Refractivity
63.8259
Polarizability
24.900170856870535
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.277827143039398
pKa (strongest acidic)
19.598762051814713
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Ketones", "Organic oxides"]
External Descriptor Annotations
["Hydrocarbons", "monoterpene ketone"]
Substituent Names
["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Carbonyl group", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP003711MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006353MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008402MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008403MassBankEI-B Spectrum - -, [M]+*View Spectra
PS088901ReSpectN/A Spectrum - 10, [M+H]+View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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