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Molecule
Homogentisic Acid Lactone
CAS: 2688-48-4 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2688-48-4
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
2688-48-4
SMILES
O=C1Cc2cc(O)ccc2O1
InChI Key
POUITAHNNRJWMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
Names and Synonyms
- Homogentisic Acid Lactone Common Name
- 2(3H)-Benzofuranone, 5-hydroxy- Synonym
- Acetic acid, (2,5-dihydroxyphenyl)-, γ-lactone Synonym
- 5-Hydroxy-2(3H)-benzofuranone Synonym
- Homogentisic acid lactone Synonym
- Homogentisic lactone Synonym
- 2,5-Dihydroxyphenylacetic acid lactone Synonym
- 5-Hydroxy-2-coumaranone Synonym
- 2,5-Dihydroxyphenylacetic acid γ-lactone Synonym
- NSC 61996 Synonym
- 5-Hydroxy-3H-benzofuran-2-one Synonym
- Homogentisic acid γ-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999995 g/mol | RDKit | |
| 150.133 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 |
| 0.8537 | RDKit | |
| Molar Refractivity | 37.44580000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
