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Dimethyl Isophthalate
CAS: 1459-93-4 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1459-93-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Dimethyl Isophthalate
1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester
Isophthalic acid, dimethyl ester
1,3-Benzenedicarboxylic acid, dimethyl ester
Dimethyl m-phthalate
Dimethyl isophthalate
Dimethyl 1,3-benzenedicarboxylate
Methyl isophthalate
Methyl 3-carbomethoxybenzoate
Morflex 1129
NSC 15313
1,3-Di(methoxycarbonyl)benzene
DMIP
Dimethy isophthalate
1,3-Dimethyl benzene-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1cccc(C(=O)OC)c1
InChI:
InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
Key Properties
Boiling Point
282 °C
CAS Common Chemistry
Melting Point
67.5 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.194 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 282 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNGOYPQMJFJDLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | Dimethyl isophthalate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.2597999999999998 | RDKit |
| Molar Refractivity | 49.12100000000002 | RDKit |
