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Molecule
Diethylene Glycol Monohexadecyl Ether
CAS: 5274-61-3 · C20H42O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5274-61-3
- Molecular Formula
- C20H42O3
- Molecular Mass
- 330.55 g/mol
Identifiers
CAS Registry Number
5274-61-3
SMILES
CCCCCCCCCCCCCCCCOCCOCCO
InChI Key
NMSBTWLFBGNKON-UHFFFAOYSA-N
InChI
InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20-23-18-16-21/h21H,2-20H2,1H3
Names and Synonyms
- Diethylene Glycol Monohexadecyl Ether Synonym
- Ethanol, 2-[2-(hexadecyloxy)ethoxy]- Synonym
- 2-[2-(Hexadecyloxy)ethoxy]ethanol Synonym
- Diethylene glycol monohexadecyl ether Synonym
- Diethylene glycol hexadecyl ether Synonym
- Polyoxyethylene(2) cetyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.55 g/mol | CAS Common Chemistry |
| 330.55300000000005 g/mol | RDKit | |
| 330.553 g/mol | RDKit | |
| Canonical SMILES | OCCOCCOCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20-23-18-16-21/h21H,2-20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMSBTWLFBGNKON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylene glycol monohexadecyl ether | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 5.493200000000006 | RDKit |
| 5.4932 | RDKit | |
| Molar Refractivity | 99.03580000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 330.31339520399996 g/mol | RDKit |
| Boiling Point | 154 °C @ 0.02 Torr | CAS Common Chemistry |
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 = 330.55 g/mol. Edit any field — others recompute live.
