Back to Search
Benzoin Isobutyl Ether
CAS: 22499-12-3 | C18H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22499-12-3
Molecular Formula:
C18H20O2
Molecular Mass:
268.36 g/mol
Names and Synonyms:
Benzoin Isobutyl Ether
Ethanone, 2-(2-methylpropoxy)-1,2-diphenyl-
Acetophenone, 2-isobutoxy-2-phenyl-
2-(2-Methylpropoxy)-1,2-diphenylethanone
Benzoin isobutyl ether
Isobutyl benzoin ether
Vicure 10
2-Isobutoxy-2-phenylacetophenone
Quantacure B 2
2-Isobutoxy-1,2-diphenylethan-1-one
2-Isobutoxy-1,2-diphenylethanone
Identifiers:
SMILES:
CC(C)COC(C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3
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 | 268.36 g/mol | CAS Common Chemistry |
| 268.356 g/mol | RDKit | |
| 268.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OCC(C)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMVZGKVGQDHWOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoin isobutyl ether | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.2832000000000034 | RDKit |
| Molar Refractivity | 80.74550000000005 | RDKit |
