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Molecule
Heptanoic Acid, 7-Amino-, Hydrochloride (1:1)
CAS: 62643-56-5 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62643-56-5
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
62643-56-5
SMILES
Cl.NCCCCCCC(=O)O
InChI Key
RMYDYIDGGSILID-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO2.ClH/c8-6-4-2-1-3-5-7(9)10;/h1-6,8H2,(H,9,10);1H
Names and Synonyms
- Heptanoic Acid, 7-Amino-, Hydrochloride (1:1) Synonym
- Heptanoic acid, 7-amino-, hydrochloride (1:1) Synonym
- Heptanoic acid, 7-amino-, hydrochloride Synonym
- 7-Aminoheptanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.663 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.402 | RDKit |
| Molar Refractivity | 47.023200000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 g/mol | RDKit |
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 = 181.66 g/mol. Edit any field — others recompute live.
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