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Heptanoic Acid, 7-Amino-, Hydrochloride (1:1)
CAS: 62643-56-5 | C7H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62643-56-5
Molecular Formula:
C7H16ClNO2
Molecular Mass:
181.66 g/mol
Names and Synonyms:
Heptanoic Acid, 7-Amino-, Hydrochloride (1:1)
Heptanoic acid, 7-amino-, hydrochloride (1:1)
Heptanoic acid, 7-amino-, hydrochloride
7-Aminoheptanoic acid hydrochloride
Identifiers:
SMILES:
Cl.NCCCCCCC(=O)O
InChI:
InChI=1S/C7H15NO2.ClH/c8-6-4-2-1-3-5-7(9)10;/h1-6,8H2,(H,9,10);1H
Key Properties
Melting Point
97-99 °C
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 | 181.66 g/mol | CAS Common Chemistry |
| 181.663 g/mol | RDKit | |
| 181.086956432 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)CCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c8-6-4-2-1-3-5-7(9)10;/h1-6,8H2,(H,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RMYDYIDGGSILID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-99 °C | CAS Common Chemistry |
| Name | Heptanoic acid, 7-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.402 | RDKit |
| Molar Refractivity | 47.023200000000024 | RDKit |
