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Molecule
Heptanoic Acid, 7-Amino-, Ethyl Ester, Hydrochloride (1:1)
CAS: 29840-65-1 · C9H20ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29840-65-1
- Molecular Formula
- C9H20ClNO2
- Molecular Mass
- 209.72 g/mol
Identifiers
CAS Registry Number
29840-65-1
SMILES
CCOC(=O)CCCCCCN.Cl
InChI Key
UJSRNPWHNTUQEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H
Names and Synonyms
- Heptanoic Acid, 7-Amino-, Ethyl Ester, Hydrochloride (1:1) Synonym
- Heptanoic acid, 7-amino-, ethyl ester, hydrochloride (1:1) Synonym
- Heptanoic acid, 7-amino-, ethyl ester, hydrochloride Synonym
- 7-Aminoheptanoic acid ethyl ester hydrochloride Synonym
- Ethyl 7-aminoheptanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.71699999999998 g/mol | RDKit | |
| 209.717 g/mol | RDKit | |
| 209.714 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 209.11825656 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 = 209.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20ClNO2.
