Back to Search
Molecule
2-Methyl-2,4-Pentanediol
CAS: 107-41-5 · C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-41-5
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
107-41-5
SMILES
CC(O)CC(C)(C)O
InChI Key
SVTBMSDMJJWYQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
Names and Synonyms
- 2-Methyl-2,4-Pentanediol Systematic Name
- 2,4-Pentanediol, 2-methyl- Synonym
- 2-Methyl-2,4-pentanediol Synonym
- 2,4-Dihydroxy-2-methylpentane Synonym
- Diolane Synonym
- Hexylene glycol Synonym
- Isol Synonym
- α,α,α′-Trimethyltrimethylene glycol Synonym
- 1,1,3-Trimethyltrimethylenediol Synonym
- MPD Synonym
- (±)-2-Methyl-2,4-pentanediol Synonym
- NSC 8098 Synonym
- Hexasol Synonym
- Isohexanediol 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 | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyl-2,4-pentanediol | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SVTBMSDMJJWYQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | Hexylene glycol | CAS Common Chemistry |
| 2-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 | 0.5282 | RDKit |
| Molar Refractivity | 32.59559999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
| Boiling Point | 198 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 118.18 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
