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Molecule
1,3-Diethyl 2-(1-Methylbutyl)Propanedioate
CAS: 117-47-5 · C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-47-5
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
117-47-5
SMILES
CCCC(C)C(C(=O)OCC)C(=O)OCC
InChI Key
RQFSNEWORATSCC-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3
Names and Synonyms
- 1,3-Diethyl 2-(1-Methylbutyl)Propanedioate Systematic Name
- Propanedioic acid, 2-(1-methylbutyl)-, 1,3-diethyl ester Synonym
- Malonic acid, (1-methylbutyl)-, diethyl ester Synonym
- Propanedioic acid, (1-methylbutyl)-, diethyl ester Synonym
- 1,3-Diethyl 2-(1-methylbutyl)propanedioate Synonym
- Diethyl (1-methylbutyl)malonate Synonym
- 1-(Methylbutyl)malonic acid diethyl ester Synonym
- NSC 10820 Synonym
- NSC 62700 Synonym
- Diethyl 2-(pentan-2-yl)malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.304 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9731 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQFSNEWORATSCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(1-methylbutyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.165 | RDKit |
| Molar Refractivity | 60.828000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 g/mol | RDKit |
| Boiling Point | 235-236 °C @ 729 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 230.30 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
