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Molecule
1,2-Bis(3′-Methylphenoxy)Ethane
CAS: 54914-85-1 · C16H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54914-85-1
- Molecular Formula
- C16H18O2
- Molecular Mass
- 242.32 g/mol
Identifiers
CAS Registry Number
54914-85-1
SMILES
Cc1cccc(OCCOc2cccc(C)c2)c1
InChI Key
OAGNKYSIOSDNIG-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3
Names and Synonyms
- 1,2-Bis(3′-Methylphenoxy)Ethane Systematic Name
- 1,2-Bis(3′-methylphenoxy)ethane Synonym
- Benzene, 1,1′-[1,2-ethanediylbis(oxy)]bis[3-methyl- Synonym
- 1,1′-[1,2-Ethanediylbis(oxy)]bis[3-methylbenzene] Synonym
- 1,2-Di(3-methylphenoxy)ethane Synonym
- 1,2-Bis(3-methylphenoxy)ethane Synonym
- 1,2-Bis(m-tolyloxy)ethane Synonym
- 1,2-Di(m-tolyloxy)ethane Synonym
- Ethylene glycol bis(m-tolyl ether) Synonym
- NSC 117525 Synonym
- KS 232 Synonym
- 1-Methyl-3-[2-(3-methylphenoxy)ethoxy]benzene Synonym
- 1,1′-[ethane-1,2-diylbis(oxy)]bis(3-methylbenzene) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.318 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(=C1)C)CCOC2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OAGNKYSIOSDNIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 1,2-Bis(3′-methylphenoxy)ethane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.7612400000000026 | RDKit |
| 3.7612 | RDKit | |
| Molar Refractivity | 73.34800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 242.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 242.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O2.
