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1,3-Diethyl 1,3-Benzenedicarboxylate
CAS: 636-53-3 | C12H14O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
636-53-3
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
1,3-Diethyl 1,3-Benzenedicarboxylate
1,3-Benzenedicarboxylic acid, 1,3-diethyl ester
Isophthalic acid, diethyl ester
1,3-Benzenedicarboxylic acid, diethyl ester
1,3-Diethyl 1,3-benzenedicarboxylate
Diethyl isophthalate
Diethyl 1,3-benzenedicarboxylate
NSC 249815
Identifiers:
SMILES:
CCOC(=O)c1cccc(C(=O)OCC)c1
InChI:
InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
302 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
11.5 °C
CAS Common Chemistry
Density
1.12 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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1239 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 302 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=CC(=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLVWYWVLMFVCDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.5 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 1,3-benzenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.04 | RDKit |
| Molar Refractivity | 58.35500000000003 | RDKit |
