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Molecule
2-Butyl-2-Ethyl-1,3-Propanediol
CAS: 115-84-4 · C9H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-84-4
- Molecular Formula
- C9H20O2
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
115-84-4
SMILES
CCCCC(CC)(CO)CO
InChI Key
DSKYSDCYIODJPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
Names and Synonyms
- 2-Butyl-2-Ethyl-1,3-Propanediol Synonym
- 1,3-Propanediol, 2-butyl-2-ethyl- Synonym
- 2-Butyl-2-ethyl-1,3-propanediol Synonym
- BEP Synonym
- 3,3-Bis(hydroxymethyl)heptane Synonym
- DMH Synonym
- 2-Ethyl-2-butyl-1,3-propanediol Synonym
- Nexcoat 700 Synonym
- 2-Butyl-2-ethylpropanediol Synonym
- BEPD Synonym
- NSC 406603 Synonym
- 2-Butyl-2-ethyl-1,3-propandiol Synonym
- 2-Butyl 1-2-ethyl-1,3-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| 160.257 g/mol | RDKit | |
| Boiling Point | 262 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(CO)(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSKYSDCYIODJPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43.8 °C | CAS Common Chemistry |
| Name | 2-Butyl-2-ethyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.5575999999999999 | RDKit |
| 1.5576 | RDKit | |
| Molar Refractivity | 46.42060000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 160.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 160.26 g/mol. Edit any field — others recompute live.
