Back to Search
Molecule
2-Methyl-1-Butanol
CAS: 137-32-6 · C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137-32-6
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
137-32-6
SMILES
CCC(C)CO
InChI Key
QPRQEDXDYOZYLA-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2-Methyl-1-Butanol Systematic Name
- 1-Butanol, 2-methyl- Synonym
- 2-Methyl-1-butanol Synonym
- sec-Butylcarbinol Synonym
- Primary active amyl alcohol Synonym
- Active amyl alcohol Synonym
- Active primary amyl alcohol Synonym
- 2-Methyl-n-butanol Synonym
- 2-Methylbutyl alcohol Synonym
- (±)-2-Methyl-1-butanol Synonym
- NSC 8431 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.816 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyl-1-butanol | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QPRQEDXDYOZYLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
| Boiling Point | 128 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 88.15 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
