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Molecule
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
Identifiers
CAS Registry Number
636-53-3
SMILES
CCOC(=O)c1cccc(C(=O)OCC)c1
InChI Key
JLVWYWVLMFVCDI-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Diethyl 1,3-Benzenedicarboxylate Systematic Name
- 1,3-Benzenedicarboxylic acid, 1,3-diethyl ester Synonym
- Isophthalic acid, diethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, diethyl ester Synonym
- 1,3-Diethyl 1,3-benzenedicarboxylate Synonym
- Diethyl isophthalate Synonym
- Diethyl 1,3-benzenedicarboxylate Synonym
- NSC 249815 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1239 g/cm3 @ 17 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.04 | RDKit |
| 1.85 | chempirical lib | |
| Molar Refractivity | 58.35500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
| Boiling Point | 302 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 222.24 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
