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Dihydrocaffeic Acid
CAS: 1078-61-1 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1078-61-1
Molecular Formula:
C9H10O4
Molecular Mass:
182.18 g/mol
Names and Synonyms:
Dihydrocaffeic Acid
Benzenepropanoic acid, 3,4-dihydroxy-
Hydrocinnamic acid, 3,4-dihydroxy-
3,4-Dihydroxybenzenepropanoic acid
Hydrocaffeic acid
3,4-Dihydroxy-β-phenylpropionic acid
3,4-Dihydroxyphenylpropionic acid
3-(3,4-Dihydroxyphenyl)propionic acid
3,4-Dihydroxyhydrocinnamic acid
Dihydrocaffeic acid
3,4-Dihydroxybenzenepropionic acid
3,4-Dihydroxydihydrocinnamic acid
3-(3,4-Dihydroxyphenyl)propanoic acid
NSC 407275
NSC 624007
STBB 8922V
DHC
Identifiers:
SMILES:
O=C(O)CCc1ccc(O)c(O)c1
InChI:
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Key Properties
Melting Point
139 °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 | 182.18 g/mol | CAS Common Chemistry |
| 182.175 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrocaffeic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | Dihydrocaffeic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.115 | RDKit |
| Molar Refractivity | 45.72840000000002 | RDKit |
