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Molecule
3,4,5,6-Tetrahydrophthalic Anhydride
CAS: 2426-02-0 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2426-02-0
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
2426-02-0
SMILES
O=C1OC(=O)C2=C1CCCC2
InChI Key
HMMBJOWWRLZEMI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
Names and Synonyms
- 3,4,5,6-Tetrahydrophthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 4,5,6,7-tetrahydro- Synonym
- 1-Cyclohexene-1,2-dicarboxylic anhydride Synonym
- 4,5,6,7-Tetrahydro-1,3-isobenzofurandione Synonym
- 3,4,5,6-Tetrahydrophthalic anhydride Synonym
- 3,4,5,6-Tetrahydrophthalic acid anhydride Synonym
- δ1-Tetrahydrophthalic anhydride Synonym
- 1-Cyclohexene-1,2-dicarboxylic acid anhydride Synonym
- Tetrahydrophthalic anhydride Synonym
- NSC 11211 Synonym
- NSC 61333 Synonym
- Rikacid HT 1A Synonym
- 4,5,6,7-Tetrahydro-isobenzofuran-1,3-dione Synonym
- 1,3,4,5,6,7-Hexahydro-2-benzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=C1CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HMMBJOWWRLZEMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 3,4,5,6-Tetrahydrophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.9403999999999999 | RDKit |
| 0.9404 | RDKit | |
| Molar Refractivity | 36.593 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.04734411599998 g/mol | RDKit |
| Boiling Point | 145-155 °C @ 4-5 Torr | CAS Common Chemistry |
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 |
|---|
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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
