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Eugenol EP Impurity G

CAT: 1596-AR-E10854-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10854-02Size:25 Units
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CAS Number
5932-68-3
Molecular Formula
C10H12O2
Molecular Weight
164.20
API Name
Eugenol

Chemical Information

Isoeugenol

Isoeugenol is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as a sensitiser and an allergen. It is an alkenylbenzene and a phenylpropanoid. It is functionally related to a guaiacol.

CAS Number5932-68-3
PubChem CID853433
IUPAC Name2-methoxy-4-[(E)-prop-1-enyl]phenol
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP2.6
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity154
SMILES
C/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKey
BJIOGJUNALELMI-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Isoeugenol
CAS: 5932-68-3
CID: 853433
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area29.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity154
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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