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3-Isopropoxypropylamine
CAS: 2906-12-9 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2906-12-9
Molecular Formula:
C6H15NO
Molecular Weight:
117.19200000000002 g/mol
Names and Synonyms:
3-Isopropoxypropylamine
3-Propan-2-yloxypropan-1-amine
3-(Propan-2-yloxy)propan-1-amine
3-(1-Methylethoxy)propan-1-amine
[3-[(1-Methylethyl)oxy]propyl]amine
NSC 815
3-Isopropoxy-1-propanamine
3-Aminopropyl isopropyl ether
3-Isopropoxy-1-propylamine
3-Isopropoxypropylamine
3-(1-Methylethoxy)-1-propanamine
Propylamine, 3-isopropoxy-
1-Propanamine, 3-(1-methylethoxy)-
Identifiers:
SMILES:
CC(C)OCCCN
InChI:
InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 1 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7602 | RDKit |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 85-86 °C @ Press: 102 Torr None | Legacy Database |
| cas-canonical-smile | O(CCCN)C(C)C None | Legacy Database |
| cas-density | 0.8450 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VHYUNSUGCNKWSO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Isopropoxypropylamine None | Legacy Database |
| molecular_mass | 117.19 g/mol | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.75939999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.19200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
