Ferulic acid
precursor
Showing entry for Ferulic acid
Identification
- PhytoHub ID
- PHUB000608
- Name
- Ferulic acid
- Systematic Name
- Synonyms
- 3-(4-hydroxy-3-methoxyphenyl)acrylic acid
- 3-Methoxy-4-hydroxycinnamic acid
- 4-Hydroxy-3-methoxycinnamic acid
- 4’-hydroxy-3’-methoxycinnamic acid
- trans-Ferulic acid
- CAS Number
- 537-98-4
- Average Mass
- 194.184
- Monoisotopic Mass
- 194.057908808
- Chemical Formula
- C10H10O4
- IUPAC Name
- ferulic acid
- InChI Key
- KSEBMYQBYZTDHS-HWKANZROSA-N
- InChI Identifier
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
- SMILES
COC1=C(O)C=CC(\C=C\C(O)=O)=C1
- Structure
Structure for Ferulic acid
Calculated Properties
- Solubility (ALOGPS)
- 9.06e-01 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- 1.58
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 51.50400000000002
- Polarizability
- 19.349332656403057
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.893961534479146
- pKa (strongest acidic)
- 3.5753044752877954
External Links
- ChEBI
- 17620
- PubChem
- 445858
- MetaboLights
- MTBLC17620
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| JP002207 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007239 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011305 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011308 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO001106 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO001107 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO001108 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO001109 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO001110 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KZ000089 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| KZ000133 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| OUF00227 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PR010004 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PR100004 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100005 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
| PR100482 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS001101 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS001102 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS001103 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS103901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS103902 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS103907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |