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Molecule
(2S)-2-Amino-3,3-Dimethyl-1-Butanol
CAS: 112245-13-3 · C6H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112245-13-3
- Molecular Formula
- C6H15NO
- Molecular Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
112245-13-3
SMILES
CC(C)(C)[C@H](N)CO
InChI Key
JBULSURVMXPBNA-RXMQYKEDSA-N
InChI
InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1
Names and Synonyms
- (2S)-2-Amino-3,3-Dimethyl-1-Butanol Synonym
- 1-Butanol, 2-amino-3,3-dimethyl-, (2S)- Synonym
- 1-Butanol, 2-amino-3,3-dimethyl-, (S)- Synonym
- (2S)-2-Amino-3,3-dimethyl-1-butanol Synonym
- (S)-tert-Leucinol Synonym
- L-tert-Leucinol Synonym
- (S)-2-Amino-3,3-dimethyl-1-butanol Synonym
- (S)-(+)-tert-Leucinol Synonym
- (S)-(+)-2-Amino-3,3-dimethylbutanol Synonym
- (S)-2-Amino-3,3-dimethylbutanol Synonym
- (2S)-2-Amino-3,3-dimethylbutan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.192 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBULSURVMXPBNA-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 31-33 °C | CAS Common Chemistry |
| Name | (2S)-2-Amino-3,3-dimethyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.35210000000000025 | RDKit |
| 0.3521 | RDKit | |
| Molar Refractivity | 34.5162 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.1153641 g/mol | RDKit |
| Boiling Point | 87-89 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 117.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
