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3-Butoxy-1-Propanamine
CAS: 16499-88-0 | C7H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16499-88-0
Molecular Formula:
C7H17NO
Molecular Weight:
131.219 g/mol
Names and Synonyms:
3-Butoxy-1-Propanamine
3-(Butyloxy)propylamine
3-Aminopropyl butyl ether
3-Butoxypropanamine
3-Butyloxy-1-propylamine
γ-Butoxypropylamine
3-Butoxypropylamine
3-(n-Butoxy)propylamine
3-Butoxy-1-propanamine
Propylamine, 3-butoxy-
1-Propanamine, 3-butoxy-
Identifiers:
SMILES:
CCCCOCCCN
InChI:
InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/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 | 131.22 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 80-84 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | O(CCCN)CCCC None | Legacy Database |
| cas-density | 0.8514 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LPUBRQWGZPPVBS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Butoxy-1-propanamine None | Legacy Database |
| LogP | 1.1519000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.131014164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.398399999999995 | RDKit |
