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Molecule
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
Identifiers
CAS Registry Number
3779-29-1
SMILES
CCOC(=O)C1(C(=O)OCC)CCC1
InChI Key
JPNJEJSZSMXWSV-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3
Names and Synonyms
- Diethyl 1,1-Cyclobutanedicarboxylate Synonym
- 1,1-Cyclobutanedicarboxylic acid, 1,1-diethyl ester Synonym
- 1,1-Cyclobutanedicarboxylic acid, diethyl ester Synonym
- Diethyl 1,1-cyclobutanedicarboxylate Synonym
- NSC 9017 Synonym
- 1,1-Diethyl cyclobutane-1,1-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999992 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0350 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.2829000000000002 | RDKit |
| 1.2829 | RDKit | |
| Molar Refractivity | 49.55000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 200.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.23 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
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