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Heptylamine
CAS: 111-68-2 | C7H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-68-2
Molecular Formula:
C7H17N
Molecular Weight:
115.22000000000001 g/mol
Names and Synonyms:
Heptylamine
NSC 2074
1-Heptylamine
1-Aminoheptane
n-Heptylamine
Heptylamine
1-Heptanamine
Identifiers:
SMILES:
CCCCCCCN
InChI:
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 115.22000000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 115.136099544 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.02 Ų | RDKit |
| Physical Properties | LogP | 1.9155 | RDKit |
| molecular_mass | 115.22 g/mol | Legacy Database | |
| density | 0.81 g/cm³ | Legacy Database | |
| cas-boiling-point | 156 °C | Legacy Database | |
| cas-canonical-smile | NCCCCCCC | Legacy Database | |
| cas-density | 0.8073 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WJYIASZWHGOTOU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -18 °C | Legacy Database | |
| cas-name | Heptylamine | Legacy Database | |
| Molar | Molar Refractivity | 37.81339999999999 | RDKit |
