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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 Weight:
152.14899999999997 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydrophthalic Anhydride
B 570H
HK 019
KBH 1098
Anhydride 70
1,3,3a,4,7,7a-Hexahydro-2-benzofuran-1,3-dione
Tetrahydroisobenzofuran-1,3-dione
Epiclon B 570H
THPA
NSC 82642
Rikacid THPA
Cyclohexene-4,5-dicarboxylic anhydride
Rikacid TH
1,2,3,6-Tetrahydrophthalic acid anhydride
4-Cyclohexene-1,2-dicarboxylic acid anhydride
Tetrahydrophthalic acid anhydride
Tetrahydrophthalic anhydride
1,2,3,6-Tetrahydrophthalic anhydride
Δ4-Tetrahydrophthalic anhydride
Maleic anhydride-butadiene adduct
3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione
4-Cyclohexene-1,2-dicarboxylic anhydride
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database | |
| cas-boiling-point | 195 °C @ Press: 50 Torr | Legacy Database | |
| cas-canonical-smile | O=C1OC(=O)C2CC=CCC12 | Legacy Database | |
| cas-density | 1.20 g/cm3 @ Temp: 105 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=KMOUUZVZFBCRAM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,2,3,6-Tetrahydrophthalic anhydride | Legacy Database | |
| LogP | 0.6521999999999999 | RDKit | |
| cas-melting-point | 102 °C | Legacy Database | |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 36.453 | RDKit |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.04734411599998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
