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Molecule
3-Butoxy-1-Propanamine
CAS: 16499-88-0 · C7H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16499-88-0
- Molecular Formula
- C7H17NO
- Molecular Mass
- 131.22 g/mol
Identifiers
CAS Registry Number
16499-88-0
SMILES
CCCCOCCCN
InChI Key
LPUBRQWGZPPVBS-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3
Names and Synonyms
- 3-Butoxy-1-Propanamine Systematic Name
- 1-Propanamine, 3-butoxy- Synonym
- Propylamine, 3-butoxy- Synonym
- 3-Butoxy-1-propanamine Synonym
- 3-(n-Butoxy)propylamine Synonym
- 3-Butoxypropylamine Synonym
- γ-Butoxypropylamine Synonym
- 3-Butyloxy-1-propylamine Synonym
- 3-Butoxypropanamine Synonym
- 3-Aminopropyl butyl ether Synonym
- 3-(Butyloxy)propylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.22 g/mol | CAS Common Chemistry |
| 131.219 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8514 g/cm3 @ 20 °C | 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 |
| 1.1519 | RDKit | |
| Molar Refractivity | 39.398399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 131.131014164 g/mol | RDKit |
| Boiling Point | 80-84 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 131.22 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17NO.
