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3,4,5,6-Tetrahydrophthalic Anhydride
CAS: 2426-02-0 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2426-02-0
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
3,4,5,6-Tetrahydrophthalic Anhydride
1,3-Isobenzofurandione, 4,5,6,7-tetrahydro-
1-Cyclohexene-1,2-dicarboxylic anhydride
4,5,6,7-Tetrahydro-1,3-isobenzofurandione
3,4,5,6-Tetrahydrophthalic anhydride
3,4,5,6-Tetrahydrophthalic acid anhydride
δ1-Tetrahydrophthalic anhydride
1-Cyclohexene-1,2-dicarboxylic acid anhydride
Tetrahydrophthalic anhydride
NSC 11211
NSC 61333
Rikacid HT 1A
4,5,6,7-Tetrahydro-isobenzofuran-1,3-dione
1,3,4,5,6,7-Hexahydro-2-benzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)C2=C1CCCC2
InChI:
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
Key Properties
Boiling Point
145-155 °C @ Press: 4-5 Torr
CAS Common Chemistry
Melting Point
74 °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 | |
| Boiling Point | 145-155 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.9403999999999999 | RDKit |
| Molar Refractivity | 36.593 | RDKit |
