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Heptanoic Acid, 7-Amino-, Ethyl Ester, Hydrochloride (1:1)
CAS: 29840-65-1 | C9H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29840-65-1
Molecular Formula:
C9H20ClNO2
Molecular Mass:
209.72 g/mol
Names and Synonyms:
Heptanoic Acid, 7-Amino-, Ethyl Ester, Hydrochloride (1:1)
Heptanoic acid, 7-amino-, ethyl ester, hydrochloride (1:1)
Heptanoic acid, 7-amino-, ethyl ester, hydrochloride
7-Aminoheptanoic acid ethyl ester hydrochloride
Ethyl 7-aminoheptanoate hydrochloride
Identifiers:
SMILES:
CCOC(=O)CCCCCCN.Cl
InChI:
InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.71699999999998 g/mol | RDKit | |
| 209.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UJSRNPWHNTUQEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptanoic acid, 7-amino-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8805 | RDKit |
| Molar Refractivity | 56.02040000000004 | RDKit |
