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N-Methyl-N-Pentyl-Β-Alanine Hydrochloride
CAS: 625120-81-2 | C9H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625120-81-2
Molecular Formula:
C9H20ClNO2
Molecular Mass:
209.72 g/mol
Names and Synonyms:
N-Methyl-N-Pentyl-Β-Alanine Hydrochloride
β-Alanine, N-methyl-N-pentyl-, hydrochloride (1:1)
β-Alanine, N-methyl-N-pentyl-, hydrochloride
Ibanic acid hydrochloride
N-Methyl-N-pentyl-β-alanine hydrochloride
Identifiers:
SMILES:
CCCCCN(C)CCC(=O)O.Cl
InChI:
InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
Key Properties
Melting Point
97.0-98.5 °C @ Solvent: Acetone
CAS Common Chemistry
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 | 209.72 g/mol | CAS Common Chemistry |
| 209.717 g/mol | RDKit | |
| 209.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CCN(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YDWXRULMHQZBEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.0-98.5 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | N-Methyl-N-pentyl-β-alanine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | 2.0048999999999997 | RDKit |
| Molar Refractivity | 56.52280000000004 | RDKit |
