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Molecule
Propanedioic Acid, 2-(2-Propen-1-Yl)-, 1,3-Dimethyl Ester
CAS: 40637-56-7 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40637-56-7
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
40637-56-7
SMILES
C=CCC(C(=O)OC)C(=O)OC
InChI Key
VZNFVLWVVHHMBG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3
Names and Synonyms
- Propanedioic Acid, 2-(2-Propen-1-Yl)-, 1,3-Dimethyl Ester Systematic Name
- Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-dimethyl ester Synonym
- Propanedioic acid, 2-propenyl-, dimethyl ester Synonym
- Dimethyl allylmalonate Synonym
- Dimethyl 2-(prop-2-enyl)propane-1,3-dioate Synonym
- 4,4-Bis(carboxymethoxy)-1-butene Synonym
- Dimethyl 2-(2-propenyl)malonate Synonym
- Dimethyl 2-allylmalonate Synonym
- 1,3-Dimethyl 2-(prop-2-en-1-yl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C(=O)OC)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZNFVLWVVHHMBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-(2-propen-1-yl)-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.5246999999999999 | RDKit |
| 0.5247 | RDKit | |
| Molar Refractivity | 42.33600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 172.18 g/mol. Edit any field — others recompute live.
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