Back to Search
Homogentisic Acid Lactone
CAS: 2688-48-4 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2688-48-4
Molecular Formula:
C8H6O3
Molecular Mass:
150.13 g/mol
Names and Synonyms:
Homogentisic Acid Lactone
2(3H)-Benzofuranone, 5-hydroxy-
Acetic acid, (2,5-dihydroxyphenyl)-, γ-lactone
5-Hydroxy-2(3H)-benzofuranone
Homogentisic acid lactone
Homogentisic lactone
2,5-Dihydroxyphenylacetic acid lactone
5-Hydroxy-2-coumaranone
2,5-Dihydroxyphenylacetic acid γ-lactone
NSC 61996
5-Hydroxy-3H-benzofuran-2-one
Homogentisic acid γ-lactone
Identifiers:
SMILES:
O=C1Cc2cc(O)ccc2O1
InChI:
InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
Key Properties
Melting Point
240 °C (decomp)
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 | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999995 g/mol | RDKit | |
| 150.031694052 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC=C(O)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=POUITAHNNRJWMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | Homogentisic acid lactone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.8536999999999999 | RDKit |
| Molar Refractivity | 37.44580000000001 | RDKit |
