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2-Methyl-2-Pentanol
CAS: 590-36-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-36-3
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999998 g/mol
Names and Synonyms:
2-Methyl-2-Pentanol
2-Pentanol, 2-methyl-
2-Methyl-2-pentanol
2-Hydroxy-2-methylpentane
1,1-Dimethylbutanol
2-Methyl-2-hydroxypentane
1,1-Dimethyl-1-butanol
2-Methyl-2-amyl alcohol
NSC 8686
4-Hydroxy-4-methylpentane
4-Methyl-4-pentanol
Identifiers:
SMILES:
CCCC(C)(C)O
InChI:
InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3
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 | 102.17699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 1.5574 | RDKit |
| molecular_mass | 102.18 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Methyl-2-pentanol None | Legacy Database |
| cas-boiling-point | 121.1 °C None | Legacy Database |
| cas-canonical-smile | OC(C)(C)CCC None | Legacy Database |
| cas-density | 0.8350 g/cm3 @ Temp: 15.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WFRBDWRZVBPBDO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -103 °C None | Legacy Database |
| cas-name | 2-Methyl-2-pentanol None | Legacy Database |
| wikipedia-name | 2-Methyl-2-pentanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.205799999999982 | RDKit |
