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Molecule
4,4′-Bis(Methoxymethyl)-1,1′-Biphenyl
CAS: 3753-18-2 · C16H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3753-18-2
- Molecular Formula
- C16H18O2
- Molecular Mass
- 242.32 g/mol
Identifiers
CAS Registry Number
3753-18-2
SMILES
COCc1ccc(-c2ccc(COC)cc2)cc1
InChI Key
MODAACUAXYPNJH-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3
Names and Synonyms
- 4,4′-Bis(Methoxymethyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4,4′-bis(methoxymethyl)- Synonym
- p,p′-Bitolyl, α,α′-dimethoxy- Synonym
- 4,4′-Bis(methoxymethyl)-1,1′-biphenyl Synonym
- 4,4′-Bis(methoxymethyl)biphenyl Synonym
- 1-(Methoxymethyl)-4-[4-(methoxymethyl)phenyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.31799999999998 g/mol | RDKit | |
| 242.318 g/mol | RDKit | |
| Canonical SMILES | O(C)CC1=CC=C(C=C1)C=2C=CC(=CC2)COC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MODAACUAXYPNJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-49 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(methoxymethyl)-1,1′-biphenyl | 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 | 3.6464000000000025 | RDKit |
| 3.6464 | RDKit | |
| Molar Refractivity | 73.30400000000004 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.
External Resources
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MW = 242.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O2.
