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(±)-Benzoin Ethyl Ether
CAS: 574-09-4 | C16H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
574-09-4
Molecular Formula:
C16H16O2
Molecular Mass:
240.30 g/mol
Names and Synonyms:
(±)-Benzoin Ethyl Ether
Ethanone, 2-ethoxy-1,2-diphenyl-
Ethyl benzoin ether
2-Ethoxybenzoin
Ethoxybenzoin
dl-Benzoin ethyl ether
(±)-Benzoin ethyl ether
Seikuol BEE
PS 8A
2-Ethoxy-1,2-diphenylethan-1-one
Acetophenone, 2-ethoxy-2-phenyl-
2-Ethoxy-1,2-diphenylethanone
Benzoin ethyl ether
2-Ethoxy-2-phenylacetophenone
Identifiers:
SMILES:
CCOC(C(=O)c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
201-202 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
62 °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 | 240.30 g/mol | CAS Common Chemistry |
| 240.30200000000002 g/mol | RDKit | |
| 240.115029752 g/mol | RDKit | |
| Boiling Point | 201-202 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 71.58150000000005 | RDKit |
