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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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