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1,2-Bis(3′-Methylphenoxy)Ethane
CAS: 54914-85-1 | C16H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54914-85-1
Molecular Formula:
C16H18O2
Molecular Mass:
242.32 g/mol
Names and Synonyms:
1,2-Bis(3′-Methylphenoxy)Ethane
1,2-Bis(3′-methylphenoxy)ethane
Benzene, 1,1′-[1,2-ethanediylbis(oxy)]bis[3-methyl-
1,1′-[1,2-Ethanediylbis(oxy)]bis[3-methylbenzene]
1,2-Di(3-methylphenoxy)ethane
1,2-Bis(3-methylphenoxy)ethane
1,2-Bis(m-tolyloxy)ethane
1,2-Di(m-tolyloxy)ethane
Ethylene glycol bis(m-tolyl ether)
NSC 117525
KS 232
1-Methyl-3-[2-(3-methylphenoxy)ethoxy]benzene
1,1′-[ethane-1,2-diylbis(oxy)]bis(3-methylbenzene)
Identifiers:
SMILES:
Cc1cccc(OCCOc2cccc(C)c2)c1
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
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.318 g/mol | RDKit | |
| 242.130679816 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 |
| Molar Refractivity | 73.34800000000004 | RDKit |
