Identification

PhytoHub ID
PHUB000093
Name
Thujan-3-ol
Systematic Name
Not Available
Synonyms
  • (+)-Thujol
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
5-isopropyl-2-methylbicyclo[3.1.0]hexan-1-ol
InChI Key
IKXCCPWTSIENLL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3
SMILES
CC(C)C12CC1(O)C(C)CC2
Structure

Calculated Properties

Solubility (ALOGPS)
8.48e-01 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
2.21
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
45.3234
Polarizability
18.549586292863626
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.7353815595795278
pKa (strongest acidic)
19.71746328399742
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
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Cyclic alcohol", "Cyclopropanol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Thujane monoterpenoid"]

Spectra

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
CheeseMilk and milk products PublicationsShow

Metabolism

No metabolism information available

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