Estragole
precursor
Showing entry for Estragole
Identification
- PhytoHub ID
- PHUB001308
- Name
- Estragole
- Systematic Name
- Not Available
- Synonyms
- 1-Allyl-4-methoxybenzene
- 4-Allylanisole
- Methylchavicol
- CAS Number
- 140-67-0
- Average Mass
- 148.205
- Monoisotopic Mass
- 148.088815006
- Chemical Formula
- C10H12O
- IUPAC Name
- 1-methoxy-4-(prop-2-en-1-yl)benzene
- InChI Key
- ZFMSMUAANRJZFM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
- SMILES
COC1=CC=C(CC=C)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.50e-02 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 3.23
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 9.23
- Refractivity
- 46.8085
- Polarizability
- 17.05313052995786
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.824706527194951
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenol ethers
- Super-class
- Benzenoids
- Sub-class
- Anisoles
- Direct Parent Name
- Anisoles
- Alternative Parent Names
- ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
- External Descriptor Annotations
- ["Monolignols", "an aromatic compound", "olefinic compound"]
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available