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Benzoin Isopropyl Ether
CAS: 6652-28-4 | C17H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6652-28-4
Molecular Formula:
C17H18O2
Molecular Mass:
254.33 g/mol
Names and Synonyms:
Benzoin Isopropyl Ether
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
Acetophenone, 2-isopropoxy-2-phenyl-
2-(1-Methylethoxy)-1,2-diphenylethanone
Benzoin isopropyl ether
2-Isopropoxy-2-phenylacetophenone
2-Isopropoxy-1,2-diphenylethanone
Vicure 30
Isopropyl benzoin ether
Glocure 31
α-Isopropoxydeoxybenzoin
PS 10A
Nisso Cure IBPO
Seikuol BIP
2-Isopropoxy-1,2-diphenylethan-1-one
1,2-Diphenyl-2-propan-2-yloxyethanone
Identifiers:
SMILES:
CC(C)OC(C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3
Key Properties
Density
1.16 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 | 254.33 g/mol | CAS Common Chemistry |
| 254.32900000000004 g/mol | RDKit | |
| 254.130679816 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.161 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(OC(C)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSAHTMIQULFMRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoin isopropyl ether | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 4.035600000000003 | RDKit |
| Molar Refractivity | 76.17650000000005 | RDKit |
