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Ethyl Butylacetylaminopropionate
CAS: 52304-36-6 | C11H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52304-36-6
Molecular Formula:
C11H21NO3
Molecular Mass:
215.29 g/mol
Names and Synonyms:
Ethyl Butylacetylaminopropionate
β-Alanine, N-acetyl-N-butyl-, ethyl ester
3-[(N-Butyl-N-acetyl)amino]propionic acid ethyl ester
Ethyl 3-(N-butylacetamido)propionate
BAAPE
Merck 3535
AI 3-70763
Repellent 3535
IR 3535
3-(Butylacetylamino)propionic acid ethyl ester
Quwenzhi
EUS 26-15
Ethyl 3-(N-n-butyl-N-acetyl)aminopropionate
3-(N-n-Butyl-N-acetyl)aminopropionic acid ethyl ester
Ethyl 3-[acetyl(butyl)amino]propanoate
Coleman SkinSmart
Ethyl 3-[Acetyl(butyl)amino]propionate
Ethyl butylacetylaminopropionate
Identifiers:
SMILES:
CCCCN(CCC(=O)OCC)C(C)=O
InChI:
InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
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 | 215.29 g/mol | CAS Common Chemistry |
| 215.29299999999995 g/mol | RDKit | |
| 215.152143532 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 |
| LogP | 1.5882 | RDKit |
| Molar Refractivity | 58.41200000000004 | RDKit |
