Identification

PhytoHub ID
PHUB000035
Name
Citronellal
Systematic Name
Not Available
Synonyms
  • 3,7-Dimethyloct-6-enal
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
3,7-dimethyloct-6-enal
InChI Key
NEHNMFOYXAPHSD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
SMILES
CC(CCC=C(C)C)CC=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.59e-01 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
3.25
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
17.07
Refractivity
49.297399999999996
Polarizability
19.3862731458357
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.9503143064911965
pKa (strongest acidic)
18.182854758257992
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
LemonFruit, Citrus PublicationsShow
Lemon grassHerbs and SpicesShow

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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