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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 Mass:
131.22 g/mol
Names and Synonyms:
3-Butoxy-1-Propanamine
1-Propanamine, 3-butoxy-
Propylamine, 3-butoxy-
3-Butoxy-1-propanamine
3-(n-Butoxy)propylamine
3-Butoxypropylamine
γ-Butoxypropylamine
3-Butyloxy-1-propylamine
3-Butoxypropanamine
3-Aminopropyl butyl ether
3-(Butyloxy)propylamine
Identifiers:
SMILES:
CCCCOCCCN
InChI:
InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3
Key Properties
Boiling Point
80-84 °C @ Press: 30 Torr
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.22 g/mol | CAS Common Chemistry |
| 131.219 g/mol | RDKit | |
| 131.131014164 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8514 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 80-84 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CCCN)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPUBRQWGZPPVBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butoxy-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.1519000000000001 | RDKit |
| Molar Refractivity | 39.398399999999995 | RDKit |
