Back to Search
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 115.22 g/mol | Legacy Database |
density | 0.81 g/cm³ | Legacy Database |
cas-boiling-point | 156 °C None | Legacy Database |
cas-canonical-smile | NCCCCCCC None | Legacy Database |
cas-density | 0.8073 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=WJYIASZWHGOTOU-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -18 °C None | Legacy Database |
cas-name | Heptylamine None | Legacy Database |
LogP | 1.9155 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 115.22000000000001 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 115.136099544 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 5 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.81339999999999 | RDKit |