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Dihydroferulic Acid
CAS: 1135-23-5 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1135-23-5
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Dihydroferulic Acid
Benzenepropanoic acid, 4-hydroxy-3-methoxy-
Hydrocinnamic acid, 4-hydroxy-3-methoxy-
4-Hydroxy-3-methoxybenzenepropanoic acid
3-Methoxyphloretic acid
Ferulic acid, α,β-dihydro-
Hydroferulic acid
β-3-Methoxy-4-hydroxyphenylpropionic acid
(4-Hydroxy-3-methoxyphenyl)propionic acid
β-(4-Hydroxy-3-methoxyphenyl)propionic acid
Dihydroferulic acid
3-Methoxy-4-hydroxyphenylpropionic acid
3-(4-Hydroxy-3-methoxyphenyl)propionic acid
Shorbic acid
Dihydroconiferylic acid
3-(3-Methoxy-4-hydroxyphenyl)propionic acid
3-(3-Methoxy-4-hydroxyphenyl)propanoic acid
3-(4-Hydroxy-3-methoxyphenyl)propanoic acid
3-(3′-Methoxy-4′-hydroxyphenyl)propionic acid
Identifiers:
SMILES:
COc1cc(CCC(=O)O)ccc1O
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)
Key Properties
Boiling Point
120-130 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
89-90 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20200000000003 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Boiling Point | 120-130 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.61560000000003 | RDKit |
