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1,2,3,6-Tetrahydrophthalic Anhydride
CAS: 85-43-8 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-43-8
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydrophthalic Anhydride
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-
4-Cyclohexene-1,2-dicarboxylic anhydride
3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione
Maleic anhydride-butadiene adduct
Δ4-Tetrahydrophthalic anhydride
1,2,3,6-Tetrahydrophthalic anhydride
Tetrahydrophthalic anhydride
Tetrahydrophthalic acid anhydride
4-Cyclohexene-1,2-dicarboxylic acid anhydride
1,2,3,6-Tetrahydrophthalic acid anhydride
Rikacid TH
Cyclohexene-4,5-dicarboxylic anhydride
Rikacid THPA
NSC 82642
KBH 1098
HK 019
B 570H
THPA
Epiclon B 570H
Tetrahydroisobenzofuran-1,3-dione
1,3,3a,4,7,7a-Hexahydro-2-benzofuran-1,3-dione
Anhydride 70
Identifiers:
SMILES:
O=C1OC(=O)C2CC=CCC12
InChI:
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2
Key Properties
Boiling Point
195 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
102 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.20 g/cm3 @ Temp: 105 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2CC=CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMOUUZVZFBCRAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 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 |
| LogP | 0.6521999999999999 | RDKit |
| Molar Refractivity | 36.453 | RDKit |
