Identification

PhytoHub ID
PHUB000094
Name
Thujene-alpha
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
(-)-α-thujene
InChI Key
KQAZVFVOEIRWHN-WSYQHHSTNA-N
InChI Identifier
InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/s2
SMILES
CC(C)[[email protected]@]12C[[email protected]@H]1C(C)=CC2
Structure

Calculated Properties

Solubility (ALOGPS)
1.63e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
4.07
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
44.7223
Polarizability
17.32463035023257
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

Spectra

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

Metabolism

No metabolism information available

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