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Chemical structure of Anethole

GC32428

Anethole

Also listed as Trans-Anethole ((E)-Anethole)

Trans-Anethole ((E)-Anethole) ((E)-Anethole), a phenylpropene derivative isolated from Pimpinella, shows estrogenic activity at lower concentrations and cytotoxic at higher concentrations in cancer cell lines

ChemicalCAS4180-23-8MW148.2FormulaC10H12O
CAS number
4180-23-8
Molecular weight
148.2
Formula
C10H12O
Solubility
DMSO: 100 mg/mL (674·76 mM); Water: 1 mg/mL (6·75 mM; ultrasonic and warming and heat to 80°C)
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-N
Catalogue number
GC32428
Brand
GLPBIO
Computed properties PubChem CID 637563 · XLogP 3.3 · TPSA 9.2 Ų · H-bond donors 0
XLogP
3.3
TPSA
9.2 Ų
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
2
Heavy atoms
11

SMILES C/C=C/C1=CC=C(C=C1)OC

Computed descriptors from PubChem (CID 637563), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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