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Molecule
Hexanoic Acid, 4-Acetyl-5-Oxo-, Ethyl Ester
CAS: 2832-10-2 · C10H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2832-10-2
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
2832-10-2
SMILES
CCOC(=O)CCC(C(C)=O)C(C)=O
InChI Key
YRSGDLIATOURQO-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
Names and Synonyms
- Hexanoic Acid, 4-Acetyl-5-Oxo-, Ethyl Ester Systematic Name
- Hexanoic acid, 4-acetyl-5-oxo-, ethyl ester Synonym
- Ethyl 4-acetyl-5-oxohexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999998 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0668 g/cm3 @ 16 °C | 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 |
| 60.44 Ų | RDKit | |
| LogP | 1.1239000000000001 | RDKit |
| 1.1239 | RDKit | |
| Molar Refractivity | 50.71900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 200.104858992 g/mol | RDKit |
| Boiling Point | 182 °C @ 48 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.23 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
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