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Hexanoic Acid, 2-Acetyl-, Ethyl Ester
CAS: 1540-29-0 | C10H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1540-29-0
Molecular Formula:
C10H18O3
Molecular Mass:
186.25 g/mol
Names and Synonyms:
Hexanoic Acid, 2-Acetyl-, Ethyl Ester
2-Acetylhexanoic acid ethyl ester
NSC 11771
NSC 25322
NSC 404202
Hexanoic acid, 2-acetyl-, ethyl ester
Caproic acid, α-acetyl-, ethyl ester
Ethyl 2-acetylhexanoate
Ethyl α-butylacetoacetate
3-Carbethoxy-2-heptanone
Ethyl 2-butylacetylacetate
Ethyl 2-butyl-3-oxobutanoate
Ethyl 2-butylacetoacetate
Identifiers:
SMILES:
CCCCC(C(C)=O)C(=O)OCC
InChI:
InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
Key Properties
Boiling Point
221.5 °C
CAS Common Chemistry
Density
0.95 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 | 186.25 g/mol | CAS Common Chemistry |
| 186.25099999999995 g/mol | RDKit | |
| 186.125594436 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9539 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 221.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTOQBHVLCJERBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-acetyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.9448999999999999 | RDKit |
| Molar Refractivity | 50.329000000000036 | RDKit |
