precursor

Showing entry for Citronellyl acetate

Identification

PhytoHub ID
PHUB000037
Name
Citronellyl acetate
Systematic Name
Not Available
Synonyms
  • 3,7-Dimethyl-6-octen-1-yl acetate
CAS Number
Not Available
Average Mass
198.306
Monoisotopic Mass
198.161979948
Chemical Formula
C12H22O2
IUPAC Name
3,7-dimethyloct-6-en-1-yl acetate
InChI Key
JOZKFWLRHCDGJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
SMILES
CC(CCOC(C)=O)CCC=C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.85e-02 g/l
LogS (ALOGPS)
-3.46
LogP (ALOGPS)
4.13
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
26.3
Refractivity
59.6376
Polarizability
24.653490820617826
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.99383218095138
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 Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP006482MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006615MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006617MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006618MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007548MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007612MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007613MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GingerHerbs and Spices PublicationsShow
GrapeFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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