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Molecule
2,2-Diethyl-1,3-Propanediol
CAS: 115-76-4 · C7H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-76-4
- Molecular Formula
- C7H16O2
- Molecular Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
115-76-4
SMILES
CCC(CC)(CO)CO
InChI Key
XRVCFZPJAHWYTB-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
Names and Synonyms
- 2,2-Diethyl-1,3-Propanediol Synonym
- 1,3-Propanediol, 2,2-diethyl- Synonym
- 2,2-Diethyl-1,3-propanediol Synonym
- DEP Synonym
- Prenderol Synonym
- DMP Synonym
- NSC 12211 Synonym
- NSC 169507 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 | 240.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(CO)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRVCFZPJAHWYTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 2,2-Diethyl-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
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MW = 132.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O2.
