Identification

PhytoHub ID
PHUB000048
Name
Geranyl acetone
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
24.90987585771945
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.2778271430393975
pKa (strongest acidic)
19.598762051814717
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Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

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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