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Molecule
D-Valinol
CAS: 4276-09-9 · C5H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4276-09-9
- Molecular Formula
- C5H13NO
- Molecular Mass
- 103.17 g/mol
Identifiers
CAS Registry Number
4276-09-9
SMILES
CC(C)[C@@H](N)CO
InChI Key
NWYYWIJOWOLJNR-YFKPBYRVSA-N
InChI
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1
Names and Synonyms
- D-Valinol Synonym
- 1-Butanol, 2-amino-3-methyl-, (2R)- Synonym
- 1-Butanol, 2-amino-3-methyl-, D- Synonym
- 1-Butanol, 2-amino-3-methyl-, (R)- Synonym
- (2R)-2-Amino-3-methyl-1-butanol Synonym
- D-Valinol Synonym
- (-)-Valinol Synonym
- (R)-Valinol Synonym
- (R)-(-)-2-Amino-3-methyl-1-butanol Synonym
- (R)-2-Amino-3-methyl-1-butanol Synonym
- (R)-2-Amino-3-methylbutanol Synonym
- (2R)-2-Amino-3-methylbutan-1-ol Synonym
- [(R)-1-(Hydroxymethyl)-2-methylpropyl]amine Synonym
- (-)-2-Amino-3-methyl-1-butanol Synonym
- (R)-(-)-2-Amino-3-methyl-1-butanol Synonym
- (R)-2-Amino-3-methylbutan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.17 g/mol | CAS Common Chemistry |
| 103.16499999999999 g/mol | RDKit | |
| 103.165 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWYYWIJOWOLJNR-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 31.5-33.0 °C | CAS Common Chemistry |
| Name | D-Valinol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.03800000000000009 | RDKit |
| -0.038 | RDKit | |
| Molar Refractivity | 29.89919999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 103.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 103.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13NO.
