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Molecule
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
Identifiers
CAS Registry Number
1540-29-0
SMILES
CCCCC(C(C)=O)C(=O)OCC
InChI Key
ZTOQBHVLCJERBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
Names and Synonyms
- Hexanoic Acid, 2-Acetyl-, Ethyl Ester Synonym
- 2-Acetylhexanoic acid ethyl ester Synonym
- NSC 11771 Synonym
- NSC 25322 Synonym
- NSC 404202 Synonym
- Hexanoic acid, 2-acetyl-, ethyl ester Synonym
- Caproic acid, α-acetyl-, ethyl ester Synonym
- Ethyl 2-acetylhexanoate Synonym
- Ethyl α-butylacetoacetate Synonym
- 3-Carbethoxy-2-heptanone Synonym
- Ethyl 2-butylacetylacetate Synonym
- Ethyl 2-butyl-3-oxobutanoate Synonym
- Ethyl 2-butylacetoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.25099999999995 g/mol | RDKit | |
| 186.251 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9539 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.9448999999999999 | RDKit |
| 1.9449 | RDKit | |
| Molar Refractivity | 50.329000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 186.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 186.25 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O3.
