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N-Methyl-N-Pentyl-Β-Alanine Methyl Ester
CAS: 744266-99-7 | C10H21NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
744266-99-7
Molecular Formula:
C10H21NO2
Molecular Mass:
187.28 g/mol
Names and Synonyms:
N-Methyl-N-Pentyl-Β-Alanine Methyl Ester
β-Alanine, N-methyl-N-pentyl-, methyl ester
N-Methyl-N-pentyl-β-alanine methyl ester
Identifiers:
SMILES:
CCCCCN(C)CCC(=O)OC
InChI:
InChI=1S/C10H21NO2/c1-4-5-6-8-11(2)9-7-10(12)13-3/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 | 187.28 g/mol | CAS Common Chemistry |
| 187.283 g/mol | RDKit | |
| 187.157228912 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO2/c1-4-5-6-8-11(2)9-7-10(12)13-3/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKFEVVFVAGPDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-N-pentyl-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| LogP | 1.6715 | RDKit |
| Molar Refractivity | 53.655000000000044 | RDKit |
