Identification

PhytoHub ID
PHUB000035
Name
Citronellal
Synonyms
  • 3,7-Dimethyloct-6-enal
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
citronella
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
19.175731236542212
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.9503143064911965
pKa (strongest acidic)
18.324015468474656
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Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006348MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007546MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008698MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

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

Metabolism

No metabolism information available

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