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Molecule
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
Identifiers
CAS Registry Number
1078-61-1
SMILES
O=C(O)CCc1ccc(O)c(O)c1
InChI Key
DZAUWHJDUNRCTF-UHFFFAOYSA-N
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)
Names and Synonyms
- Dihydrocaffeic Acid Synonym
- Benzenepropanoic acid, 3,4-dihydroxy- Synonym
- Hydrocinnamic acid, 3,4-dihydroxy- Synonym
- 3,4-Dihydroxybenzenepropanoic acid Synonym
- Hydrocaffeic acid Synonym
- 3,4-Dihydroxy-β-phenylpropionic acid Synonym
- 3,4-Dihydroxyphenylpropionic acid Synonym
- 3-(3,4-Dihydroxyphenyl)propionic acid Synonym
- 3,4-Dihydroxyhydrocinnamic acid Synonym
- Dihydrocaffeic acid Synonym
- 3,4-Dihydroxybenzenepropionic acid Synonym
- 3,4-Dihydroxydihydrocinnamic acid Synonym
- 3-(3,4-Dihydroxyphenyl)propanoic acid Synonym
- NSC 407275 Synonym
- NSC 624007 Synonym
- STBB 8922V Synonym
- DHC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.175 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 g/mol | RDKit |
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 |
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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 = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
