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Chemical structure of α-?Terpinyl acetate

GC66197

α-?Terpinyl acetate

Also known as 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

α-Terpinyl acetate is a monoterpene ester isolated from Laurus nobilis L· essential oil· α-Terpinyl acetate is a competitive P450 2B6 substrate which binding to the active site of P450 2B6 with a Kd value of 5·4 μM

ChemicalCAS80-26-2MW196.29FormulaC12H20O2
CAS number
80-26-2
Molecular weight
196.29
Formula
C12H20O2
Solubility
DMSO : 100 mg/mL (509·45 mM; Need ultrasonic)
InChIKey
IGODOXYLBBXFDW-UHFFFAOYSA-N
Catalogue number
GC66197
Brand
GLPBIO
Computed properties PubChem CID 111037 · XLogP 2.4 · TPSA 26.3 Ų · H-bond donors 0
XLogP
2.4
TPSA
26.3 Ų
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
3
Heavy atoms
14

SMILES CC1=CCC(CC1)C(C)(C)OC(=O)C

Computed descriptors from PubChem (CID 111037), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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