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Molecule
Ethyl Butylacetylaminopropionate
CAS: 52304-36-6 · C11H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52304-36-6
- Molecular Formula
- C11H21NO3
- Molecular Mass
- 215.29 g/mol
Identifiers
CAS Registry Number
52304-36-6
SMILES
CCCCN(CCC(=O)OCC)C(C)=O
InChI Key
VZRKEAFHFMSHCD-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
Names and Synonyms
- Ethyl Butylacetylaminopropionate Common Name
- β-Alanine, N-acetyl-N-butyl-, ethyl ester Synonym
- 3-[(N-Butyl-N-acetyl)amino]propionic acid ethyl ester Synonym
- Ethyl 3-(N-butylacetamido)propionate Synonym
- BAAPE Synonym
- Merck 3535 Synonym
- AI 3-70763 Synonym
- Repellent 3535 Synonym
- IR 3535 Synonym
- 3-(Butylacetylamino)propionic acid ethyl ester Synonym
- Quwenzhi Synonym
- EUS 26-15 Synonym
- Ethyl 3-(N-n-butyl-N-acetyl)aminopropionate Synonym
- 3-(N-n-Butyl-N-acetyl)aminopropionic acid ethyl ester Synonym
- Ethyl 3-[acetyl(butyl)amino]propanoate Synonym
- Coleman SkinSmart Synonym
- Ethyl 3-[Acetyl(butyl)amino]propionate Synonym
- Ethyl butylacetylaminopropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.29 g/mol | CAS Common Chemistry |
| 215.29299999999995 g/mol | RDKit | |
| 215.293 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_butylacetylaminopropionate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCN(C(=O)C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZRKEAFHFMSHCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Quwenzhi | CAS Common Chemistry |
| Ethyl butylacetylaminopropionate | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 1.5882 | RDKit |
| Molar Refractivity | 58.41200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 215.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 215.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21NO3.
