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2-Methyl-3-Hexanol
CAS: 617-29-8 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-29-8
Molecular Formula:
C7H16O
Molecular Weight:
116.20399999999998 g/mol
Names and Synonyms:
2-Methyl-3-Hexanol
3-Hexanol, 2-methyl-
2-Methyl-3-hexanol
1-Isopropyl-1-butanol
5-Methyl-4-hexanol
2-Methyl-3-hexyl alcohol
(±)-2-Methyl-3-hexanol
NSC 91501
1-Isopropylbutyl alcohol
Identifiers:
SMILES:
CCCC(O)C(C)C
InChI:
InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,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 | 116.20399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 1.8034 | RDKit |
| molecular_mass | 116.20 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 141 °C None | Legacy Database |
| cas-canonical-smile | OC(CCC)C(C)C None | Legacy Database |
| cas-density | 0.8303 g/cm3 @ Temp: 11 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RGRUUTLDBCWYBL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-3-hexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.75279999999999 | RDKit |
