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Molecule
Pentanedioic Acid, 2-Acetyl-, 1,5-Diethyl Ester
CAS: 1501-06-0 · C11H18O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1501-06-0
- Molecular Formula
- C11H18O5
- Molecular Mass
- 230.26 g/mol
Identifiers
CAS Registry Number
1501-06-0
SMILES
CCOC(=O)CCC(C(C)=O)C(=O)OCC
InChI Key
NNOGMCQLKMLNPL-UHFFFAOYSA-N
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
Names and Synonyms
- Pentanedioic Acid, 2-Acetyl-, 1,5-Diethyl Ester Systematic Name
- Pentanedioic acid, 2-acetyl-, 1,5-diethyl ester Synonym
- Glutaric acid, 2-acetyl-, diethyl ester Synonym
- Pentanedioic acid, 2-acetyl-, diethyl ester Synonym
- Diethyl α-acetylglutarate Synonym
- Diethyl 2-acetylglutarate Synonym
- NSC 42535 Synonym
- Diethyl 2-acetylpentanedioate Synonym
- 1,5-Diethyl 2-acetylpentanedioate Synonym
- 2-Acetyl-pentanedioic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.25999999999996 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0695 g/cm3 @ 19 °C | 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 |
| 1.098 | RDKit | |
| Molar Refractivity | 56.671000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 230.115423676 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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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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 = 230.26 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O5.
