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Molecule
(±)-Benzoin Ethyl Ether
CAS: 574-09-4 · C16H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 574-09-4
- Molecular Formula
- C16H16O2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
574-09-4
SMILES
CCOC(C(=O)c1ccccc1)c1ccccc1
InChI Key
KMNCBSZOIQAUFX-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3
Names and Synonyms
- (±)-Benzoin Ethyl Ether Common Name
- Ethanone, 2-ethoxy-1,2-diphenyl- Synonym
- Ethyl benzoin ether Synonym
- 2-Ethoxybenzoin Synonym
- Ethoxybenzoin Synonym
- dl-Benzoin ethyl ether Synonym
- (±)-Benzoin ethyl ether Synonym
- Seikuol BEE Synonym
- PS 8A Synonym
- 2-Ethoxy-1,2-diphenylethan-1-one Synonym
- Acetophenone, 2-ethoxy-2-phenyl- Synonym
- 2-Ethoxy-1,2-diphenylethanone Synonym
- Benzoin ethyl ether Synonym
- 2-Ethoxy-2-phenylacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.30200000000002 g/mol | RDKit | |
| 240.302 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OCC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMNCBSZOIQAUFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | (±)-Benzoin ethyl ether | 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 | 26.3 Ų | RDKit |
| LogP | 3.6471000000000027 | RDKit |
| 3.6471 | RDKit | |
| Molar Refractivity | 71.58150000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 240.115029752 g/mol | RDKit |
| Boiling Point | 201-202 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O2.
