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Molecule
Ethyl 2-Acetyloctanoate
CAS: 29214-60-6 · C12H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29214-60-6
- Molecular Formula
- C12H22O3
- Molecular Mass
- 214.30 g/mol
Identifiers
CAS Registry Number
29214-60-6
SMILES
CCCCCCC(C(C)=O)C(=O)OCC
InChI Key
BRGRZPQESQKATK-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
Names and Synonyms
- Ethyl 2-Acetyloctanoate Synonym
- Octanoic acid, 2-acetyl-, ethyl ester Synonym
- Ethyl 2-acetyloctanoate Synonym
- Ethyl α-hexylacetoacetate Synonym
- Ethyl 2-acetylcaprylate Synonym
- Ethyl 2-n-hexyl-2-acetoacetate Synonym
- Gelsone Synonym
- 2-Acetyloctanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.30 g/mol | CAS Common Chemistry |
| 214.30499999999995 g/mol | RDKit | |
| 214.305 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRGRZPQESQKATK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-acetyloctanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.725100000000001 | RDKit |
| 2.7251 | RDKit | |
| Molar Refractivity | 59.563000000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 214.156894564 g/mol | RDKit |
| Boiling Point | 148-149 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 214.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O3.
