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Pentanedioic Acid, 2-Acetyl-, 1,5-Diethyl Ester
CAS: 1501-06-0 | C11H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1501-06-0
Molecular Formula:
C11H18O5
Molecular Mass:
230.26 g/mol
Names and Synonyms:
Pentanedioic Acid, 2-Acetyl-, 1,5-Diethyl Ester
Pentanedioic acid, 2-acetyl-, 1,5-diethyl ester
Glutaric acid, 2-acetyl-, diethyl ester
Pentanedioic acid, 2-acetyl-, diethyl ester
Diethyl α-acetylglutarate
Diethyl 2-acetylglutarate
NSC 42535
Diethyl 2-acetylpentanedioate
1,5-Diethyl 2-acetylpentanedioate
2-Acetyl-pentanedioic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)CCC(C(C)=O)C(=O)OCC
InChI:
InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
Key Properties
Boiling Point
140-142 °C @ Press: 7 Torr
CAS Common Chemistry
Density
1.07 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 | 230.26 g/mol | CAS Common Chemistry |
| 230.25999999999996 g/mol | RDKit | |
| 230.115423676 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0695 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 140-142 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC(C(=O)OCC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNOGMCQLKMLNPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanedioic acid, 2-acetyl-, 1,5-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 1.0979999999999999 | RDKit |
| Molar Refractivity | 56.671000000000035 | RDKit |
