Showing entry for 3,4-Dimethoxybenzoic acid
Identification
- PhytoHub ID
- PHUB001218
- Name
- 3,4-Dimethoxybenzoic acid
- Synonyms
- Veratric acid
- CAS Number
- 93-07-2
- Average Mass
- 182.1733
- Monoisotopic Mass
- 182.057908808
- Chemical Formula
- C9H10O4
- IUPAC Name
- veratric acid
- InChI Key
- DAUAQNGYDSHRET-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
- SMILES
COC1=C(OC)C=C(C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.64e+00 g/l
- LogS (ALOGPS)
- -2.04
- LogP (ALOGPS)
- 1.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 46.2406
- Polarizability
- 17.918655543856794
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.607325586072669
- pKa (strongest acidic)
- 4.142664045876819
External Links
- ChEBI
- 296881
- PubChem
- 7121
- Chemistry Dashboard
- DTXSID6059077
- KNApSAcK
- C00029479
- MetaboLights
- MTBLC296881
- Phenol-Explorer
- 419
- FooDB (Compounds)
- FDB000222
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Ferulic acid | 3,4-Dimethoxybenzoic acid | human | plasma, urine | C9H10O4 | 182.057908808 | Publications |