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Hexanoic Acid, 4-Acetyl-5-Oxo-, Ethyl Ester
CAS: 2832-10-2 | C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2832-10-2
Molecular Formula:
C10H16O4
Molecular Mass:
200.23 g/mol
Names and Synonyms:
Hexanoic Acid, 4-Acetyl-5-Oxo-, Ethyl Ester
Hexanoic acid, 4-acetyl-5-oxo-, ethyl ester
Ethyl 4-acetyl-5-oxohexanoate
Identifiers:
SMILES:
CCOC(=O)CCC(C(C)=O)C(C)=O
InChI:
InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
Key Properties
Boiling Point
182 °C @ Press: 48 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 | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999998 g/mol | RDKit | |
| 200.104858992 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0668 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 182 °C @ Press: 48 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC(C(=O)C)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRSGDLIATOURQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 4-acetyl-5-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 1.1239000000000001 | RDKit |
| Molar Refractivity | 50.71900000000003 | RDKit |
