4-Methoxybenzaldehyde
Showing entry for 4-Methoxybenzaldehyde
Identification
- PhytoHub ID
- PHUB001268
- Name
- 4-Methoxybenzaldehyde
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 136.15
- Monoisotopic Mass
- 136.052429498
- Chemical Formula
- C8H8O2
- IUPAC Name
- 4-methoxybenzaldehyde
- InChI Key
- ZRSNZINYAWTAHE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
- SMILES
COC1=CC=C(C=O)C=C1
- Structure
Structure for 4-Methoxybenzaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 1.71e+00 g/l
- LogS (ALOGPS)
- -1.90
- LogP (ALOGPS)
- 1.64
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 26.3
- Refractivity
- 39.105199999999996
- Polarizability
- 14.004704886707895
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.835276846406351
- 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
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoyl derivatives
- Direct Parent Name
- Benzoyl derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Benzaldehydes", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["aldehyde"]
- Substituent Names
- ["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found