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Trans-Anethole

CAT: 0013-GTR19162244-01Size: 1 gDry Ice: NoHazardous: No
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Description
Anethole (anise camphor) is an organic compound that is widely used as a flavoring substance. It is a derivative of phenylpropene, a type of aromatic compound that occurs widely in nature, in essential oils.
CAS Number
4180-23-8
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
C/C=C/C1=CC=C (C=C1) OC
Molecular Formula
C10H12O
Molecular Weight
148.2
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Anethole

Anethole is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.

CAS Number4180-23-8
PubChem CID637563
IUPAC Name1-methoxy-4-[(E)-prop-1-enyl]benzene
Molecular FormulaC10H12O
Molecular Weight148.20
XLogP3.3
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity121
SMILES
C/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Anethole
CAS: 4180-23-8
CID: 637563
Formula: C10H12O
MW: 148.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.20
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass148.088815002
Monoisotopic Mass148.088815002
Topological Polar Surface Area9.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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