Back to Search
Molecule
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
Identifiers
CAS Registry Number
1459-93-4
SMILES
COC(=O)c1cccc(C(=O)OC)c1
InChI Key
VNGOYPQMJFJDLV-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
Names and Synonyms
- Dimethyl Isophthalate Common Name
- 1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester Synonym
- Isophthalic acid, dimethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, dimethyl ester Synonym
- Dimethyl m-phthalate Synonym
- Dimethyl isophthalate Synonym
- Dimethyl 1,3-benzenedicarboxylate Synonym
- Methyl isophthalate Synonym
- Methyl 3-carbomethoxybenzoate Synonym
- Morflex 1129 Synonym
- NSC 15313 Synonym
- 1,3-Di(methoxycarbonyl)benzene Synonym
- DMIP Synonym
- Dimethy isophthalate Synonym
- 1,3-Dimethyl benzene-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.194 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.2597999999999998 | RDKit |
| 1.2598 | RDKit | |
| Molar Refractivity | 49.12100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 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 = 194.19 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
