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3,4-Dihydroxyphenylacetic Acid
CAS: 102-32-9 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-32-9
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
3,4-Dihydroxyphenylacetic Acid
Benzeneacetic acid, 3,4-dihydroxy-
Acetic acid, (3,4-dihydroxyphenyl)-
3,4-Dihydroxybenzeneacetic acid
DOPAC
Homoprotocatechuic acid
Ba 2773
Dopacetic acid
(3,4-Dihydroxyphenyl)acetic acid
Dihydroxyphenylacetic acid
NSC 73191
3′,4′-Dihydroxyphenylacetic acid
2-(3,4-Dihydroxyphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Key Properties
Melting Point
128.5 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Dihydroxyphenylacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.5 °C | CAS Common Chemistry |
| Name | DOPAC | CAS Common Chemistry |
| 3,4-Dihydroxyphenylacetic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.7248999999999999 | RDKit |
| Molar Refractivity | 41.11140000000002 | RDKit |
