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
geranylacetone
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

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

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

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