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Homogentisic Acid
CAS: 451-13-8 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
451-13-8
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Homogentisic Acid
Benzeneacetic acid, 2,5-dihydroxy-
Acetic acid, (2,5-dihydroxyphenyl)-
2,5-Dihydroxybenzeneacetic acid
Alcapton
2,5-Dihydroxyphenylacetic acid
2,5-Dihydroxy-α-toluic acid
Homogentisic acid
Homogentisinic acid
NSC 88940
2-(2,5-Dihydroxyphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(O)ccc1O
InChI:
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Key Properties
Melting Point
153 °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/Homogentisic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Homogentisic 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 |
