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Molecule
1-(Diethylamino)-2-Propanol
CAS: 4402-32-8 · C7H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4402-32-8
- Molecular Formula
- C7H17NO
- Molecular Mass
- 131.22 g/mol
Identifiers
CAS Registry Number
4402-32-8
SMILES
CCN(CC)CC(C)O
InChI Key
BHUXAQIVYLDUQV-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3
Names and Synonyms
- 1-(Diethylamino)-2-Propanol Synonym
- 2-Propanol, 1-(diethylamino)- Synonym
- 1-(Diethylamino)-2-propanol Synonym
- N,N-Diethylisopropanolamine Synonym
- NSC 6304 Synonym
- 2-(Diethylamino)-1-methylethanol Synonym
- DEA 2P Synonym
- N,N-Diethyl-2-hydroxypropylamine Synonym
- 2-(Diethylamino)isopropyl alcohol 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 | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8677 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHUXAQIVYLDUQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Diethylamino)-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 0.7089999999999999 | RDKit |
| 0.709 | RDKit | |
| Molar Refractivity | 39.4688 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 131.131014164 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
140
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 = 131.22 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17NO.
