Back to Search
Molecule
3-Methyltetrahydrophthalic Anhydride
CAS: 5333-84-6 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5333-84-6
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
5333-84-6
SMILES
CC1C=CCC2C(=O)OC(=O)C12
InChI Key
XPEKVUUBSDFMDR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
Names and Synonyms
- 3-Methyltetrahydrophthalic Anhydride Synonym
- I-MTHFA Synonym
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl- Synonym
- NSC 2352 Synonym
- ECH 202 Synonym
- 4-Cyclohexene-1,2-dicarboxylic anhydride, 3-methyl- Synonym
- 3a,4,7,7a-Tetrahydro-4-methyl-1,3-isobenzofurandione Synonym
- 3-Methyltetrahydrophthalic anhydride Synonym
- 3-Methyl-1,2,3,6-tetrahydrophthalic anhydride Synonym
- 3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride Synonym
- 3-Methyl-Δ4-tetrahydrophthalic anhydride Synonym
- 3-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride Synonym
- 1,2,3,6-Tetrahydro-3-methylphthalic 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)C2C(C=CCC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPEKVUUBSDFMDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 3-Methyltetrahydrophthalic anhydride | 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 | 0.8982 | RDKit |
| Molar Refractivity | 41.000000000000014 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
Convert
Quick conversion
MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
