Back to Search
3A,4,5,7A-Tetrahydro-6-Methyl-1,3-Isobenzofurandione
CAS: 19438-64-3 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19438-64-3
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
3A,4,5,7A-Tetrahydro-6-Methyl-1,3-Isobenzofurandione
1,3-Isobenzofurandione, 3a,4,5,7a-tetrahydro-6-methyl-
3-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-
3a,4,5,7a-Tetrahydro-6-methyl-1,3-isobenzofurandione
4-Methyl-Δ3-tetrahydrophthalic anhydride
Identifiers:
SMILES:
CC1=CC2C(=O)OC(=O)C2CC1
InChI:
InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 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 |
| LogP | 1.0423 | RDKit |
| Molar Refractivity | 41.070000000000014 | RDKit |
