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Molecule
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 Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
627-95-2
SMILES
Cl.NCCCCC(=O)O
InChI Key
BLOIUFYKQCCAGP-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H
Names and Synonyms
- 5-Aminovaleric Acid Hydrochloride Synonym
- Pentanoic acid, 5-amino-, hydrochloride (1:1) Synonym
- Valeric acid, 5-amino-, hydrochloride Synonym
- Pentanoic acid, 5-amino-, hydrochloride Synonym
- δ-Aminovaleric acid hydrochloride Synonym
- 5-Aminovaleric acid hydrochloride Synonym
- 5-Aminopentanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.609 g/mol | RDKit | |
| 153.606 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0962 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | Cl.O=C(O)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BLOIUFYKQCCAGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 5-Aminovaleric acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.6218000000000001 | RDKit |
| 0.6218 | RDKit | |
| Molar Refractivity | 37.7892 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 153.055656304 g/mol | RDKit |
| Boiling Point | 131-132 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.61 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
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