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Molecule
2-Amino-1-Butanol
CAS: 96-20-8 · C4H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-20-8
- Molecular Formula
- C4H11NO
- Molecular Mass
- 89.14 g/mol
Identifiers
CAS Registry Number
96-20-8
SMILES
CCC(N)CO
InChI Key
JCBPETKZIGVZRE-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3
Names and Synonyms
- 2-Amino-1-Butanol Systematic Name
- DL-2-Aminobutanol Synonym
- DL-α-Aminobutanol Synonym
- 1-Butanol, 2-amino- Synonym
- 2-Amino-1-butanol Synonym
- 1-(Hydroxymethyl)propylamine Synonym
- 1-Hydroxy-2-butylamine Synonym
- 2-Amino-1-hydroxybutane Synonym
- 2-Aminobutyl alcohol Synonym
- 1-Hydroxy-sec-butylamine Synonym
- 1-Hydroxy-2-aminobutane Synonym
- dl-2-Amino-1-butanol Synonym
- (±)-2-Amino-1-butanol Synonym
- DL-2-Amino-1-butanol Synonym
- (RS)-2-Amino-1-butanol Synonym
- NSC 1068 Synonym
- 1-Hydroxybutan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.14 g/mol | CAS Common Chemistry |
| 89.13799999999999 g/mol | RDKit | |
| 89.138 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9443 g/cm3 @ 26 °C | CAS Common Chemistry | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCBPETKZIGVZRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2 °C | CAS Common Chemistry |
| Name | 2-Amino-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.2840000000000001 | RDKit |
| -0.284 | RDKit | |
| Molar Refractivity | 25.352199999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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 = 89.14 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO.
