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(±)-Benzoin Methyl Ether
CAS: 3524-62-7 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3524-62-7
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
(±)-Benzoin Methyl Ether
Ethanone, 2-methoxy-1,2-diphenyl-
Acetophenone, 2-methoxy-2-phenyl-
2-Methoxy-1,2-diphenylethanone
Benzoin methyl ether
2-Methoxy-2-phenylacetophenone
O-Methylbenzoin
α-Methoxybenzyl phenyl ketone
QCU 3
2-Methoxy-1,2-diphenyl-1-ethanone
α-Methoxydeoxybenzoin
Nisso Cure MBO
dl-Benzoin methyl ether
(±)-Benzoin methyl ether
(RS)-Benzoin methyl ether
PS 96
α-Methoxy-α-phenylacetophenone
NSC 76550
Identifiers:
SMILES:
COC(C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3
Key Properties
Boiling Point
192 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
49.5 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.209 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 192 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQZJOQXSCSZQPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | (±)-Benzoin methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.2570000000000014 | RDKit |
| Molar Refractivity | 66.96450000000004 | RDKit |
