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2-Methyl-3-Pentanol
CAS: 565-67-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
565-67-3
Molecular Formula:
C6H14O
Molecular Mass:
102.18 g/mol
Names and Synonyms:
2-Methyl-3-Pentanol
3-Pentanol, 2-methyl-
2-Methyl-3-pentanol
4-Methyl-3-pentanol
2-Methyl-3-pentyl alcohol
DL-4-Methylpentan-3-ol
(±)-2-Methyl-3-pentanol
(±)-4-Methyl-3-pentanol
1-Ethyl-2-methylpropyl alcohol
Identifiers:
SMILES:
CCC(O)C(C)C
InChI:
InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3
Key Properties
Boiling Point
126.5 °C
CAS Common Chemistry
Density
0.82 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 |
| 102.17699999999999 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8230 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyl-3-pentanol | CAS Common Chemistry |
| Boiling Point | 126.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISTJMQSHILQAEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2-Methyl-3-pentanol | CAS Common Chemistry |
| 2-Methyl-3-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 | 1.4133 | RDKit |
| Molar Refractivity | 31.135799999999982 | RDKit |
