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Molecule
Dibenzyl Ether
CAS: 103-50-4 · C14H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-50-4
- Molecular Formula
- C14H14O
- Molecular Mass
- 198.26 g/mol
Identifiers
CAS Registry Number
103-50-4
SMILES
c1ccc(COCc2ccccc2)cc1
InChI Key
MHDVGSVTJDSBDK-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- Dibenzyl Ether Common Name
- Benzene, 1,1′-[oxybis(methylene)]bis- Synonym
- Benzyl ether Synonym
- 1,1′-[Oxybis(methylene)]bis[benzene] Synonym
- Benzyl oxide Synonym
- Dibenzyl ether Synonym
- Plastikator BA Synonym
- BA (plasticizer) Synonym
- BA Synonym
- NSC 5931 Synonym
- [(Benzyloxy)methyl]benzene Synonym
- (Oxybis(methylene))dibenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.26 g/mol | CAS Common Chemistry |
| 198.26500000000001 g/mol | RDKit | |
| 198.265 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.99735 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzyl_ether | CAS Common Chemistry |
| Boiling Point | 298 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHDVGSVTJDSBDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.6 °C | CAS Common Chemistry |
| Name | Dibenzyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.403400000000002 | RDKit |
| 3.4034 | RDKit | |
| Molar Refractivity | 61.37700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.26 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O.
