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Molecule
Diethyl Allylmalonate
CAS: 2049-80-1 · C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2049-80-1
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
2049-80-1
SMILES
C=CCC(C(=O)OCC)C(=O)OCC
InChI Key
GDWAYKGILJJNBB-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
Names and Synonyms
- Diethyl Allylmalonate Synonym
- Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-diethyl ester Synonym
- Malonic acid, allyl-, diethyl ester Synonym
- Propanedioic acid, 2-propenyl-, diethyl ester Synonym
- Diethyl allylmalonate Synonym
- Ethyl allylmalonate Synonym
- Diethyl 2-allylmalonate Synonym
- Diethyl 2-prop-2-enylmalonate Synonym
- Diethyl 2-allyl-1,3-propanedioate Synonym
- Allylmalonic acid diethyl ester Synonym
- Diethyl 2-propenylmalonate Synonym
- 2-Allylmalonic acid diethyl ester Synonym
- NSC 67393 Synonym
- NSC 8777 Synonym
- (2-Propenyl)propanedioic acid diethyl ester Synonym
- Diethyl 1-butene-4,4-dicarboxylate Synonym
- 1,3-Diethyl 2-(prop-2-en-1-yl)propanedioate 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0092 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 222.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDWAYKGILJJNBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl allylmalonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.3049 | RDKit |
| Molar Refractivity | 51.570000000000036 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 = 1.010 g/mL. Edit any field — others recompute live.
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