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1,1,2,3-Tetraethyl 1,1,2,3-Propanetetracarboxylate
CAS: 635-03-0 | C15H24O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-03-0
Molecular Formula:
C15H24O8
Molecular Mass:
332.35 g/mol
Names and Synonyms:
1,1,2,3-Tetraethyl 1,1,2,3-Propanetetracarboxylate
1,1,2,3-Propanetetracarboxylic acid, 1,1,2,3-tetraethyl ester
1,1,2,3-Propanetetracarboxylic acid, tetraethyl ester
1,1,2,3-Tetraethyl 1,1,2,3-propanetetracarboxylate
Tetraethyl 1,1,2,3-propanetetracarboxylate
NSC 2198
Identifiers:
SMILES:
CCOC(=O)CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C15H24O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h10,12H,5-9H2,1-4H3
Key Properties
Boiling Point
200-201 °C @ Press: 13 Torr
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 | 332.35 g/mol | CAS Common Chemistry |
| 332.3490000000001 g/mol | RDKit | |
| 332.14711772799996 g/mol | RDKit | |
| Boiling Point | 200-201 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(C(=O)OCC)C(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h10,12H,5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGEVJRBJWMGTSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,3-Tetraethyl 1,1,2,3-propanetetracarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.20000000000003 Ų | RDKit |
| LogP | 0.8613 | RDKit |
| Molar Refractivity | 78.12900000000005 | RDKit |
