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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 Mass:
102.18 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
Key Properties
Boiling Point
121.1 °C
CAS Common Chemistry
Melting Point
-103 °C
CAS Common Chemistry
Density
0.84 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 | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999998 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8350 g/cm3 @ Temp: 15.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyl-2-pentanol | CAS Common Chemistry |
| Boiling Point | 121.1 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFRBDWRZVBPBDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -103 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.5574 | RDKit |
| Molar Refractivity | 31.205799999999982 | RDKit |
