precursor

Showing entry for 1,4-cineol

Identification

PhytoHub ID
PHUB001797
Name
1,4-cineol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
InChI Key
RFFOTVCVTJUTAD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
SMILES
CC(C)C12CCC(C)(CC1)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.76e-02 g/l
LogS (ALOGPS)
-3.43
LogP (ALOGPS)
2.31
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
9.23
Refractivity
45.7069
Polarizability
18.885979647262147
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.20967657347654
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 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
Bicyclic monoterpenoids
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
["Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-menthane monoterpenoid", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-dddd2f9cdd5cb5b073192016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-dceb1fb237319528cf1c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-2900000000-571ee3b396093a2396862016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-f31d792cd2a066e8f6d82016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-3d49e541e98afbae6fdc2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmr-2900000000-d8a5501eed1b480a13e22016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-dea631cb559c531e8d8b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-61a5843d11f2b1969caf2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08g0-2900000000-1ce225c60ad3a899db292021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054x-9700000000-0a3a8813a78b2bd04a552021-09-25View Spectrum

Food Sources

No food source information available

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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