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Molecule
1,3-Diethyl 2-(1-Methylethylidene)Propanedioate
CAS: 6802-75-1 · C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6802-75-1
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
6802-75-1
SMILES
CCOC(=O)C(C(=O)OCC)=C(C)C
InChI Key
WEISAZNMMVPNTH-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
Names and Synonyms
- 1,3-Diethyl 2-(1-Methylethylidene)Propanedioate Systematic Name
- Propanedioic acid, 2-(1-methylethylidene)-, 1,3-diethyl ester Synonym
- Malonic acid, isopropylidene-, diethyl ester Synonym
- Propanedioic acid, (1-methylethylidene)-, diethyl ester Synonym
- 1,3-Diethyl 2-(1-methylethylidene)propanedioate Synonym
- Diethyl isopropylidenemalonate Synonym
- Diethyl 2-(1-methylethylidene)propanedioate Synonym
- NSC 127864 Synonym
- NSC 408244 Synonym
- Diethyl 2-(1-methylethylidene)malonate Synonym
- Diethyl 2-isopropylidenemalonate Synonym
- 1,3-Diethyl 2-(propan-2-ylidene)propanedioate Synonym
- Diethyl 2-(propan-2-ylidene)malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999995 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0254 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 176.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEISAZNMMVPNTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(1-methylethylidene)propanedioate | 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 | 1.449 | RDKit |
| Molar Refractivity | 51.640000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | 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 = 1.030 g/mL. Edit any field — others recompute live.
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