precursor

Showing entry for Isoestragole

Identification

PhytoHub ID
PHUB000050
Name
Isoestragole
Synonyms
  • Anethole
CAS Number
Not Available
Average Mass
148.205
Monoisotopic Mass
148.088815006
Chemical Formula
C10H12O
IUPAC Name
anethole
InChI Key
RUVINXPYWBROJD-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES
COC1=CC=C(\C=C\C)C=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.77e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
3.40
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
9.23
Refractivity
47.88100000000001
Polarizability
17.459332423778438
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.822404266999745
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Spectra

Record IDSourceDescriptionView
JP009172MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009453MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

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