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4-Allylanisole

CAT: 0013-GTR19158028-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158028-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Allylanisole is found in allspiceand is a constituent of many essential oils. 4-Allylanisole is a flavouring agent.
CAS Number
140-67-0
Product Name Alternative
Estragole | p-Allylanisole | Methyl chavicol
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (674.76 mM)
Smiles
COc1ccc (CC=C) cc1
Molecular Formula
C10H12O
Molecular Weight
148.2
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Estragole

Estragole can cause cancer according to an independent committee of scientific and health experts.

CAS Number140-67-0
PubChem CID8815
IUPAC Name1-methoxy-4-prop-2-enylbenzene
Molecular FormulaC10H12O
Molecular Weight148.20
XLogP3.4
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity112
SMILES
COC1=CC=C(C=C1)CC=C
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
InChIKey
ZFMSMUAANRJZFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Estragole
CAS: 140-67-0
CID: 8815
Formula: C10H12O
MW: 148.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.20
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass148.088815002
Monoisotopic Mass148.088815002
Topological Polar Surface Area9.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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