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Molecule
(2S,3S)-2-Amino-3-Methyl-1-Pentanol
CAS: 24629-25-2 · C6H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24629-25-2
- Molecular Formula
- C6H15NO
- Molecular Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
24629-25-2
SMILES
CC[C@H](C)[C@H](N)CO
InChI Key
VTQHAQXFSHDMHT-NTSWFWBYSA-N
InChI
InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/s1
Names and Synonyms
- (2S,3S)-2-Amino-3-Methyl-1-Pentanol Synonym
- 1-Pentanol, 2-amino-3-methyl-, L-erythro- Synonym
- 1-Pentanol, 2-amino-3-methyl-, (2S,3S)- Synonym
- 1-Pentanol, 2-amino-3-methyl-, [S-(R*,R*)]- Synonym
- (2S,3S)-2-Amino-3-methyl-1-pentanol Synonym
- L-Isoleucinol Synonym
- (S)-Isoleucinol Synonym
- (S)-sec-Leucinol Synonym
- (2S,3S)-2-Amino-3-methylpentan-1-ol Synonym
- [(S,S)-1-(Hydroxymethyl)-2-methylbutyl]amine Synonym
- (2S,3S)-Isoleucinol Synonym
- [(1S,2S)-1-(Hydroxymethyl)-2-methylbutyl]amine Synonym
- [(2S,3S)-1-Hydroxy-3-methylpentan-2-yl]amine 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)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTQHAQXFSHDMHT-NTSWFWBYSA-N | CAS Common Chemistry |
| Melting Point | 32.5-37.3 °C | CAS Common Chemistry |
| Name | (2S,3S)-2-Amino-3-methyl-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | 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 @ 10 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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| 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.
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MW = 117.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
