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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
Names and Synonyms:
1,3-Diethyl 2-(1-Methylbutyl)Propanedioate
Propanedioic acid, 2-(1-methylbutyl)-, 1,3-diethyl ester
Malonic acid, (1-methylbutyl)-, diethyl ester
Propanedioic acid, (1-methylbutyl)-, diethyl ester
1,3-Diethyl 2-(1-methylbutyl)propanedioate
Diethyl (1-methylbutyl)malonate
1-(Methylbutyl)malonic acid diethyl ester
NSC 10820
NSC 62700
Diethyl 2-(pentan-2-yl)malonate
Identifiers:
SMILES:
CCCC(C)C(C(=O)OCC)C(=O)OCC
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
Key Properties
Boiling Point
235-236 °C @ Press: 729 Torr
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9731 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 235-236 °C @ Press: 729 Torr | 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 |
| LogP | 2.165 | RDKit |
| Molar Refractivity | 60.828000000000046 | RDKit |
