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Molecule
(±)-2-Octanamine
CAS: 693-16-3 · C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 693-16-3
- Molecular Formula
- C8H19N
- Molecular Mass
- 129.25 g/mol
Identifiers
CAS Registry Number
693-16-3
SMILES
CCCCCCC(C)N
InChI Key
HBXNJMZWGSCKPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3
Names and Synonyms
- (±)-2-Octanamine Common Name
- 2-Octanamine Synonym
- Heptylamine, 1-methyl- Synonym
- 2-Aminooctane Synonym
- 2-Octylamine Synonym
- 1-Methylheptylamine Synonym
- (±)-2-Octanamine Synonym
- (±)-2-Aminooctane Synonym
- dl-2-Octylamine Synonym
- dl-2-Aminooctane Synonym
- (RS)-1-methylheptylamine Synonym
- (RS)-2-Octylamine Synonym
- (±)-2-Octylamine Synonym
- NSC 76546 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.25 g/mol | CAS Common Chemistry |
| 129.24699999999999 g/mol | RDKit | |
| 129.247 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7829 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HBXNJMZWGSCKPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | (±)-2-Octanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3040000000000003 | RDKit |
| 2.304 | RDKit | |
| Molar Refractivity | 42.40840000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.151749608 g/mol | RDKit |
| Boiling Point | 48 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 129.25 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19N.
