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Molecule
Dihydroferulic Acid
CAS: 1135-23-5 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1135-23-5
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
1135-23-5
SMILES
COc1cc(CCC(=O)O)ccc1O
InChI Key
BOLQJTPHPSDZHR-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
Names and Synonyms
- Dihydroferulic Acid Common Name
- Benzenepropanoic acid, 4-hydroxy-3-methoxy- Synonym
- Hydrocinnamic acid, 4-hydroxy-3-methoxy- Synonym
- 4-Hydroxy-3-methoxybenzenepropanoic acid Synonym
- 3-Methoxyphloretic acid Synonym
- Ferulic acid, α,β-dihydro- Synonym
- Hydroferulic acid Synonym
- β-3-Methoxy-4-hydroxyphenylpropionic acid Synonym
- (4-Hydroxy-3-methoxyphenyl)propionic acid Synonym
- β-(4-Hydroxy-3-methoxyphenyl)propionic acid Synonym
- Dihydroferulic acid Synonym
- 3-Methoxy-4-hydroxyphenylpropionic acid Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)propionic acid Synonym
- Shorbic acid Synonym
- Dihydroconiferylic acid Synonym
- 3-(3-Methoxy-4-hydroxyphenyl)propionic acid Synonym
- 3-(3-Methoxy-4-hydroxyphenyl)propanoic acid Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)propanoic acid Synonym
- 3-(3′-Methoxy-4′-hydroxyphenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20200000000003 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BOLQJTPHPSDZHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | Dihydroferulic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.418 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.61560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
| Boiling Point | 120-130 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
