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Dimethyl Terephthalate
CAS: 120-61-6 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-61-6
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Dimethyl Terephthalate
1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester
Terephthalic acid, dimethyl ester
1,4-Benzenedicarboxylic acid, dimethyl ester
Dimethyl p-phthalate
Dimethyl 1,4-benzenedicarboxylate
Methyl 4-(carbomethoxy)benzoate
Dimethyl p-benzenedicarboxylate
Methyl p-(methoxycarbonyl)benzoate
DMT
Dimethyl terephthalate
NSC 3503
1,4-Dimethyl benzene-1,4-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)OC)cc1
InChI:
InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
Key Properties
Boiling Point
288 °C
CAS Common Chemistry
Melting Point
140 °C
CAS Common Chemistry
Density
1.20 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 | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_terephthalate | CAS Common Chemistry |
| Boiling Point | 288 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOZVHXUHUFLZGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Dimethyl terephthalate | 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 | 1.2598 | RDKit |
| Molar Refractivity | 49.12100000000002 | RDKit |
