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Molecule
3A,4,5,7A-Tetrahydro-6-Methyl-1,3-Isobenzofurandione
CAS: 19438-64-3 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19438-64-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
19438-64-3
SMILES
CC1=CC2C(=O)OC(=O)C2CC1
InChI Key
MWSKJDNQKGCKPA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3
Names and Synonyms
- 3A,4,5,7A-Tetrahydro-6-Methyl-1,3-Isobenzofurandione Systematic Name
- 1,3-Isobenzofurandione, 3a,4,5,7a-tetrahydro-6-methyl- Synonym
- 3-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl- Synonym
- 3a,4,5,7a-Tetrahydro-6-methyl-1,3-isobenzofurandione Synonym
- 4-Methyl-Δ3-tetrahydrophthalic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2CCC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWSKJDNQKGCKPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3a,4,5,7a-Tetrahydro-6-methyl-1,3-isobenzofurandione | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.0423 | RDKit |
| Molar Refractivity | 41.070000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
