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Tetrahydrophthalic Anhydride
CAS: 935-79-5 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-79-5
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
Tetrahydrophthalic Anhydride
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-, (3aR,7aS)-rel-
4-Cyclohexene-1,2-dicarboxylic anhydride, cis-
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-, cis-
rel-(3aR,7aS)-3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione
cis-1,2,3,6-Tetrahydrophthalic anhydride
cis-4-Cyclohexene-1,2-dicarboxylic anhydride
cis-Δ4-Tetrahydrophthalic anhydride
cis-1,2,3,6-Tetrahydrophthalic acid anhydride
cis-4-Cyclohexene-1,2-dicarboxylic acid anhydride
NSC 49672
meso-1,2,3,6-Tetrahydrophthalic anhydride
Identifiers:
SMILES:
O=C1OC(=O)[C@@H]2CC=CC[C@H]12
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+
Key Properties
Melting Point
103-104 °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 | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.04734411599998 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 |
| 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 |
| LogP | 0.6521999999999999 | RDKit |
| Molar Refractivity | 36.453 | RDKit |
