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Molecule
4,4-Diethoxy-1-Butanamine
CAS: 6346-09-4 · C8H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6346-09-4
- Molecular Formula
- C8H19NO2
- Molecular Mass
- 161.25 g/mol
Identifiers
CAS Registry Number
6346-09-4
SMILES
CCOC(CCCN)OCC
InChI Key
GFLPSABXBDCMCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H19NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7,9H2,1-2H3
Names and Synonyms
- 4,4-Diethoxy-1-Butanamine Systematic Name
- 1-Butanamine, 4,4-diethoxy- Synonym
- Butyraldehyde, 4-amino-, diethyl acetal Synonym
- Butylamine, 4,4-diethoxy- Synonym
- 4,4-Diethoxy-1-butanamine Synonym
- 4-Aminobutanal diethyl acetal Synonym
- 4-Aminobutyraldehyde diethyl acetal Synonym
- 4,4-Diethoxybutylamine Synonym
- NSC 43756 Synonym
- γ-Aminobutryaldehyde diethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.245 g/mol | RDKit | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H19NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFLPSABXBDCMCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Diethoxy-1-butanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.1243999999999998 | RDKit |
| 1.1244 | RDKit | |
| Molar Refractivity | 45.32840000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 161.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19NO2.
