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Molecule
1,1′-Oxybis[4-(Methoxymethyl)Benzene]
CAS: 2509-26-4 · C16H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2509-26-4
- Molecular Formula
- C16H18O3
- Molecular Mass
- 258.32 g/mol
Identifiers
CAS Registry Number
2509-26-4
SMILES
COCc1ccc(Oc2ccc(COC)cc2)cc1
InChI Key
BMWBYLGWPWDACF-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O3/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3
Names and Synonyms
- 1,1′-Oxybis[4-(Methoxymethyl)Benzene] Systematic Name
- Benzene, 1,1′-oxybis[4-(methoxymethyl)- Synonym
- Ether, bis(α-methoxy-p-tolyl) Synonym
- 1,1′-Oxybis[4-(methoxymethyl)benzene] Synonym
- 4,4′-Bis(methoxymethyl)diphenyl ether Synonym
- 4,4′-Dimethoxymethyldiphenyl ether Synonym
- 1-(Methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.32 g/mol | CAS Common Chemistry |
| 258.31699999999995 g/mol | RDKit | |
| 258.317 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1015 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1)COC)C2=CC=C(C=C2)COC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O3/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMWBYLGWPWDACF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-Oxybis[4-(methoxymethyl)benzene] | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.7717000000000027 | RDKit |
| 3.7717 | RDKit | |
| Molar Refractivity | 74.38400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 258.12559443600003 g/mol | RDKit |
| Boiling Point | 158-161 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 258.32 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
