Identification

PhytoHub ID
PHUB002666
Name
Chamazulene
Systematic Name
1,4-Dimethyl-7-ethylazulene
Synonyms
Not Available
CAS Number
529-05-5
Average Mass
184.282
Monoisotopic Mass
184.125200515
Chemical Formula
C14H16
IUPAC Name
7-ethyl-1,4-dimethylazulene
InChI Key
GXGJIOMUZAGVEH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
SMILES
CCC1=CC=C(C)C2=CC=C(C)C2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.24e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
5.45
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
62.2328
Polarizability
23.061256369072186
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Roman camomileHerbs and Spices 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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