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3-Methyl-2,4-Pentanediol
CAS: 5683-44-3 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5683-44-3
Molecular Formula:
C6H14O2
Molecular Weight:
118.17599999999999 g/mol
Names and Synonyms:
3-Methyl-2,4-Pentanediol
2,4-Pentanediol, 3-methyl-
3-Methyl-2,4-pentanediol
3-Methylpentanediol-2,4
NSC 66498
Identifiers:
SMILES:
CC(O)C(C)C(C)O
InChI:
InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 211.5 °C None | Legacy Database |
| cas-canonical-smile | OC(C)C(C)C(O)C None | Legacy Database |
| cas-density | 0.9325 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RBQLGIKHSXQZTB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-2,4-pentanediol None | Legacy Database |
| LogP | 0.38409999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.52559999999998 | RDKit |
