Back to Search
Molecule
2-Methyl-2-Propyl-1,3-Propanediol
CAS: 78-26-2 · C7H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-26-2
- Molecular Formula
- C7H16O2
- Molecular Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
78-26-2
SMILES
CCCC(C)(CO)CO
InChI Key
JVZZUPJFERSVRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
Names and Synonyms
- 2-Methyl-2-Propyl-1,3-Propanediol Systematic Name
- 1,3-Propanediol, 2-methyl-2-propyl- Synonym
- 2-Methyl-2-propyl-1,3-propanediol Synonym
- NSC 26233 Synonym
- 2-Propyl-2-methyl-1,3-propanediol Synonym
- 2-Methyl-2-(1-propyl)-1,3-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.203 g/mol | RDKit | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(C)(CO)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JVZZUPJFERSVRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-propyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7773999999999999 | RDKit |
| 0.7774 | RDKit | |
| Molar Refractivity | 37.18659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.115029752 g/mol | RDKit |
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 = 132.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O2.
