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Molecule
Tetrahydrophthalic Anhydride
CAS: 935-79-5 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 935-79-5
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
935-79-5
SMILES
O=C1OC(=O)[C@@H]2CC=CC[C@H]12
InChI Key
KMOUUZVZFBCRAM-OLQVQODUNA-N
InChI
InChI=1/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+
Names and Synonyms
- Tetrahydrophthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-, (3aR,7aS)-rel- Synonym
- 4-Cyclohexene-1,2-dicarboxylic anhydride, cis- Synonym
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-, cis- Synonym
- rel-(3aR,7aS)-3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione Synonym
- cis-1,2,3,6-Tetrahydrophthalic anhydride Synonym
- cis-4-Cyclohexene-1,2-dicarboxylic anhydride Synonym
- cis-Δ4-Tetrahydrophthalic anhydride Synonym
- cis-1,2,3,6-Tetrahydrophthalic acid anhydride Synonym
- cis-4-Cyclohexene-1,2-dicarboxylic acid anhydride Synonym
- NSC 49672 Synonym
- meso-1,2,3,6-Tetrahydrophthalic anhydride 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrophthalic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2CC=CCC12 | CAS Common Chemistry |
| InChI | InChI=1/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=KMOUUZVZFBCRAM-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | cis-1,2,3,6-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 | 0.6521999999999999 | RDKit |
| 0.6522 | RDKit | |
| Molar Refractivity | 36.453 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.04734411599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
