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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
Names and Synonyms:
3-Methyltetrahydrophthalic Anhydride
I-MTHFA
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
NSC 2352
ECH 202
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-methyl-
3a,4,7,7a-Tetrahydro-4-methyl-1,3-isobenzofurandione
3-Methyltetrahydrophthalic anhydride
3-Methyl-1,2,3,6-tetrahydrophthalic anhydride
3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride
3-Methyl-Δ4-tetrahydrophthalic anhydride
3-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride
1,2,3,6-Tetrahydro-3-methylphthalic anhydride
Identifiers:
SMILES:
CC1C=CCC2C(=O)OC(=O)C12
InChI:
InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
Key Properties
Melting Point
61 °C
CAS Common Chemistry
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)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 |
| LogP | 0.8982 | RDKit |
| Molar Refractivity | 41.000000000000014 | RDKit |
