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5-Aminovaleric Acid Hydrochloride
CAS: 627-95-2 | C5H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-95-2
Molecular Formula:
C5H12ClNO2
Molecular Weight:
153.609 g/mol
Names and Synonyms:
5-Aminovaleric Acid Hydrochloride
Pentanoic acid, 5-amino-, hydrochloride (1:1)
Valeric acid, 5-amino-, hydrochloride
Pentanoic acid, 5-amino-, hydrochloride
δ-Aminovaleric acid hydrochloride
5-Aminovaleric acid hydrochloride
5-Aminopentanoic acid hydrochloride
Identifiers:
SMILES:
Cl.NCCCCC(=O)O
InChI:
InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.609 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.055656304 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Physical Properties | LogP | 0.6218000000000001 | RDKit |
| molecular_mass | 153.61 g/mol | Legacy Database | |
| density | 1.10 g/cm³ | Legacy Database | |
| cas-boiling-point | 131-132 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | Cl.O=C(O)CCCCN | Legacy Database | |
| cas-density | 1.0962 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H | Legacy Database | |
| cas-inchi-key | InChIKey=BLOIUFYKQCCAGP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 92 °C | Legacy Database | |
| cas-name | 5-Aminovaleric acid hydrochloride | Legacy Database | |
| Molar | Molar Refractivity | 37.7892 | RDKit |
