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(S)-2-Methyl-1-Butanol
CAS: 1565-80-6 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1565-80-6
Molecular Formula:
C5H12O
Molecular Mass:
88.15 g/mol
Names and Synonyms:
(S)-2-Methyl-1-Butanol
1-Butanol, 2-methyl-, (2S)-
1-Butanol, 2-methyl-, (S)-
1-Butanol, 2-methyl-, l-
1-Butanol, 2-methyl-, (S)-(-)-
(2S)-2-Methyl-1-butanol
(S)-(-)-2-Methyl-1-butanol
(S)-2-Methyl-1-butanol
(-)-2-Methyl-1-butanol
(-)-(S)-2-Methyl-1-butanol
D-(-)-2-Methyl-1-butanol
(S)-(-)-2-Methylbutanol
(2S)-2-Methylbutan-1-ol
(-)-2-Methylbutanol
(2S)-2-Methyl-1-butanol
Identifiers:
SMILES:
CC[C@H](C)CO
InChI:
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
Key Properties
Boiling Point
103-104 °C @ Press: 21 Torr
CAS Common Chemistry
Melting Point
130 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| 88.088815004 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8279 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 103-104 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QPRQEDXDYOZYLA-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | (S)-2-Methyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0248 | RDKit |
| Molar Refractivity | 26.54079999999999 | RDKit |
