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Molecule
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 Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
5683-44-3
SMILES
CC(O)C(C)C(C)O
InChI Key
RBQLGIKHSXQZTB-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3
Names and Synonyms
- 3-Methyl-2,4-Pentanediol Synonym
- 2,4-Pentanediol, 3-methyl- Synonym
- 3-Methyl-2,4-pentanediol Synonym
- 3-Methylpentanediol-2,4 Synonym
- NSC 66498 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17599999999999 g/mol | RDKit | |
| 118.176 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9325 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 211.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)C(C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RBQLGIKHSXQZTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-2,4-pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.38409999999999994 | RDKit |
| 0.3841 | RDKit | |
| Molar Refractivity | 32.52559999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 118.18 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
