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Molecule
Heptaminol Hydrochloride
CAS: 543-15-7 · C8H20ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 543-15-7
- Molecular Formula
- C8H20ClNO
- Molecular Mass
- 181.71 g/mol
Identifiers
CAS Registry Number
543-15-7
SMILES
CC(N)CCCC(C)(C)O.Cl
InChI Key
JZNBMCOSOXIZJB-UHFFFAOYSA-N
InChI
InChI=1S/C8H19NO.ClH/c1-7(9)5-4-6-8(2,3)10;/h7,10H,4-6,9H2,1-3H3;1H
Names and Synonyms
- Heptaminol Hydrochloride Common Name
- 2-Heptanol, 6-amino-2-methyl-, hydrochloride (1:1) Synonym
- 2-Heptanol, 6-amino-2-methyl-, hydrochloride Synonym
- RP 2831 Synonym
- 6-Amino-2-methyl-2-heptanol hydrochloride Synonym
- Cardiosintol Synonym
- Cortensor Synonym
- Heptaminol hydrochloride Synonym
- Heptamyl hydrochloride Synonym
- 2-Methyl-6-amino-2-heptanol hydrochloride Synonym
- 6-Methyl-2-amino-6-heptanol hydrochloride Synonym
- Izoktamil Synonym
- Heptamyl Synonym
- Heptylon Synonym
- 2831RP Synonym
- Isoktamil Synonym
- Eoden Synonym
- Corasor Synonym
- Respirin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.71 g/mol | CAS Common Chemistry |
| 181.707 g/mol | RDKit | |
| 181.704 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(C)(C)CCCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19NO.ClH/c1-7(9)5-4-6-8(2,3)10;/h7,10H,4-6,9H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JZNBMCOSOXIZJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Heptaminol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.6966 | RDKit |
| Molar Refractivity | 51.04620000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.12334194 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 181.71 g/mol. Edit any field — others recompute live.
