PhytoHub: Showing entry for Citronellyl acetate

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

External Links

ChEBI: 70478
PubChem: 9017
Chemistry Dashboard: DTXSID5051739
MetaboLights: MTBLC70478
FooDB (Compounds): FDB012446
PeakForestCompound: 000032

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Negative	35V	View Spectrum
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Positive	35V	View Spectrum
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Positive	45V	View Spectrum
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Positive	65V	View Spectrum
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Negative	45V	View Spectrum
LC-MS/MS	LC-ESI-QFT	Thermo Fisher Scientific Q-Exactive HF	Negative	65V	View Spectrum

Food Sources

	Name	Group
	Ginger	Herbs and Spices	Publications	Show
	Grape	Fruit, Berries	Publications	Show

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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Showing entry for Citronellyl acetate