precursor

Showing entry for Citral

Identification

PhytoHub ID
PHUB000042
Name
Citral
Systematic Name
3,7-dimethylocta-2,6-dienal
Synonyms
  • Citral A
  • Citral-trans
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienal
InChI Key
WTEVQBCEXWBHNA-JXMROGBWSA-N
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
SMILES
CC(C)=CCC\C(C)=C\C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.00e-01 g/l
LogS (ALOGPS)
-2.58
LogP (ALOGPS)
3.37
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
17.07
Refractivity
50.12409999999999
Polarizability
18.57149640932849
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.056096067340819
pKa (strongest acidic)
Not Available
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
acyclic

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
Substituent Names
["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Food Sources

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

Back