Identification

PhytoHub ID
PHUB000079
Name
Pinene-alpha
Systematic Name
Not Available
Synonyms
  • 2-Pinene
  • Pinene
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
α pinene
InChI Key
GRWFGVWFFZKLTI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
SMILES
CC1=CCC2CC1C2(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
1.58e-01 g/l
LogS (ALOGPS)
-2.94
LogP (ALOGPS)
3.66
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
44.7223
Polarizability
17.217859956732664
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
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

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
Bicyclic monoterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "an α-pinene", "pinene"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Pinane monoterpenoid", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra

Record IDSourceDescriptionView
JP000245MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005733MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007117MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Pinene-alpha Verbenol (trans-)rabbiturine (major)Not AvailableC10H16O152.120115135 Publications
Pinene-alpha MyrtenolrabbiturineNot AvailableC10H16O152.120115135 Publications
Pinene-alpha Myrtenic acidrabbiturineNot AvailableC10H14O2166.099379691 Publications
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