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Molecule
(3R)-3-Amino-1-Butanol
CAS: 61477-40-5 · C4H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61477-40-5
- Molecular Formula
- C4H11NO
- Molecular Mass
- 89.14 g/mol
Identifiers
CAS Registry Number
61477-40-5
SMILES
C[C@@H](N)CCO
InChI Key
AGMZSYQMSHMXLT-SCSAIBSYSA-N
InChI
InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1
Names and Synonyms
- (3R)-3-Amino-1-Butanol Common Name
- 1-Butanol, 3-amino-, (3R)- Synonym
- 1-Butanol, 3-amino-, (R)- Synonym
- (3R)-3-Amino-1-butanol Synonym
- (R)-3-Aminobutan-1-ol Synonym
- (R)-3-Aminobutanol 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 | |
| Canonical SMILES | OCCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGMZSYQMSHMXLT-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (3R)-3-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 | -0.28399999999999975 | 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 89.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO.
