PhytoHub: Showing entry for Phellandrene-beta

Phellandrene-beta

Identification

PhytoHub ID

PHUB000078

Name

Phellandrene-beta

Systematic Name

Not Available

Synonyms

p-Mentha-1(7),2-diene

CAS Number

Not Available

Average Mass

136.238

Monoisotopic Mass

136.125200515

Chemical Formula

C₁₀H₁₆

IUPAC Name

3-methylidene-6-(propan-2-yl)cyclohex-1-ene

InChI Key

LFJQCDVYDGGFCH-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3

SMILES

CC(C)C1CCC(=C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.44e-02 g/l
LogS (ALOGPS): -3.60
LogP (ALOGPS): 3.98
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 1
Polar Surface Area: 0.0
Refractivity: 46.746900000000004
Polarizability: 17.462352209212536
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 48741
PubChem: 11142
Chemistry Dashboard: DTXSID4052215
MetaboLights: MTBLC48741
FooDB (Compounds): FDB014917
PeakForestCompound: 000071

Taxonomy as Food Phytochemical

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

Spectra from Online Resources

Record ID	Source	Description	View
JP004717	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP011073	MassBank	EI-B Spectrum - -, [M]+*	View Spectra

Food Sources

	Name	Group
	Cheese	Milk and milk products	Publications	Show
	Parsley	Herbs and Spices		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 Phellandrene-beta