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Molecule
1,2,3,6-Tetrahydrophthalic Anhydride
CAS: 85-43-8 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-43-8
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
85-43-8
SMILES
O=C1OC(=O)C2CC=CCC12
InChI Key
KMOUUZVZFBCRAM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2
Names and Synonyms
- 1,2,3,6-Tetrahydrophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro- Synonym
- 4-Cyclohexene-1,2-dicarboxylic anhydride Synonym
- 3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione Synonym
- Maleic anhydride-butadiene adduct Synonym
- Δ4-Tetrahydrophthalic anhydride Synonym
- 1,2,3,6-Tetrahydrophthalic anhydride Synonym
- Tetrahydrophthalic anhydride Synonym
- Tetrahydrophthalic acid anhydride Synonym
- 4-Cyclohexene-1,2-dicarboxylic acid anhydride Synonym
- 1,2,3,6-Tetrahydrophthalic acid anhydride Synonym
- Rikacid TH Synonym
- Cyclohexene-4,5-dicarboxylic anhydride Synonym
- Rikacid THPA Synonym
- NSC 82642 Synonym
- KBH 1098 Synonym
- HK 019 Synonym
- B 570H Synonym
- THPA Synonym
- Epiclon B 570H Synonym
- Tetrahydroisobenzofuran-1,3-dione Synonym
- 1,3,3a,4,7,7a-Hexahydro-2-benzofuran-1,3-dione Synonym
- Anhydride 70 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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.20 g/cm3 @ 105 °C | 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 |
| 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 |
| Boiling Point | 195 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 152.15 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
