precursor

Showing entry for Terpinolene

Identification

PhytoHub ID
PHUB000092
Name
Terpinolene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
InChI Key
MOYAFQVGZZPNRA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
SMILES
CC(C)=C1CCC(C)=CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.38e+00 g/l
LogS (ALOGPS)
-1.99
LogP (ALOGPS)
3.82
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
47.2862
Polarizability
17.64726515900029
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 Food Phytochemical

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", "Cycloalkenes", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Menthane monoterpenoids", "a monoterpenoid", "p-menthadiene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Cycloalkene", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007121MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007573MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-009f-9400000000-68d00c428f3eca0ec8a82017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9400000000-960c0e59a9b4fbc2f2092017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-009f-9400000000-68d00c428f3eca0ec8a82018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9400000000-960c0e59a9b4fbc2f2092018-05-18View Spectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9500000000-3a9b5aafe573ed72e5922020-07-08View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-9316ff5aec80ce0213342016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3900000000-b14825d366b8c8e2ab122016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-9500000000-18b9e19b4b2f2fd077102016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-59a2560a612381b96a852016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-954e07bd601b6ad954252016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-e9d35affdc69e9aca9422016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-6900000000-e560043bc5cf9af103652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-9400000000-7485c8b1e120c014c1c42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-055f-9100000000-1239888ed93266e025ce2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9000000000-c37bc4fa72e3458af8e02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-8900000000-4cdb68ef9159fc3b02c72021-09-23View Spectrum

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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