Identification

PhytoHub ID
PHUB000077
Name
Phellandrene-alpha
Systematic Name
Not Available
Synonyms
  • p-Mentha-1,5-diene
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
InChI Key
OGLDWXZKYODSOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
SMILES
CC(C)C1CC=C(C)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.33e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
4.29
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
47.819399999999995
Polarizability
17.129949625928795
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

Taxonomy as Precursor

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Menthane monoterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["a sesquiterpenoid", "phellandrene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007116MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007397MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
DillHerbs and Spices PublicationsShow
Sweet bayHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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