Back to Search
(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 Weight:
88.14999999999999 g/mol
Names and Synonyms:
(S)-2-Methyl-1-Butanol
Synonym
1-Butanol, 2-methyl-, (2S)-
Synonym
1-Butanol, 2-methyl-, (S)-
Synonym
1-Butanol, 2-methyl-, l-
Synonym
1-Butanol, 2-methyl-, (S)-(-)-
Synonym
(2S)-2-Methyl-1-butanol
Synonym
(S)-(-)-2-Methyl-1-butanol
Synonym
(S)-2-Methyl-1-butanol
Synonym
(-)-2-Methyl-1-butanol
Synonym
(-)-(S)-2-Methyl-1-butanol
Synonym
D-(-)-2-Methyl-1-butanol
Synonym
(S)-(-)-2-Methylbutanol
Synonym
(2S)-2-Methylbutan-1-ol
Synonym
(-)-2-Methylbutanol
Synonym
(2S)-2-Methyl-1-butanol
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.14999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0248 | RDKit |
| cas-boiling-point | 103-104 °C @ Press: 21 Torr None | Legacy Database |
| cas-canonical-smile | OCC(C)CC None | Legacy Database |
| cas-density | 0.8279 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QPRQEDXDYOZYLA-YFKPBYRVSA-N None | Legacy Database |
| cas-melting-point | 130 °C None | Legacy Database |
| cas-name | (S)-2-Methyl-1-butanol None | Legacy Database |
| molecular_mass | 88.15 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.54079999999999 | RDKit |