Back to Search
Diethyl 1,1-Cyclobutanedicarboxylate
CAS: 3779-29-1 | C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3779-29-1
Molecular Formula:
C10H16O4
Molecular Mass:
200.23 g/mol
Names and Synonyms:
Diethyl 1,1-Cyclobutanedicarboxylate
1,1-Cyclobutanedicarboxylic acid, 1,1-diethyl ester
1,1-Cyclobutanedicarboxylic acid, diethyl ester
Diethyl 1,1-cyclobutanedicarboxylate
NSC 9017
1,1-Diethyl cyclobutane-1,1-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)C1(C(=O)OCC)CCC1
InChI:
InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3
Key Properties
Boiling Point
224 °C
CAS Common Chemistry
Density
1.04 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 | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999992 g/mol | RDKit | |
| 200.104858992 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 224 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1(C(=O)OCC)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPNJEJSZSMXWSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl 1,1-cyclobutanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.2829000000000002 | RDKit |
| Molar Refractivity | 49.55000000000003 | RDKit |
