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Molecule
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
Identifiers
CAS Registry Number
6652-28-4
SMILES
CC(C)OC(C(=O)c1ccccc1)c1ccccc1
InChI Key
MSAHTMIQULFMRG-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoin Isopropyl Ether Synonym
- Ethanone, 2-(1-methylethoxy)-1,2-diphenyl- Synonym
- Acetophenone, 2-isopropoxy-2-phenyl- Synonym
- 2-(1-Methylethoxy)-1,2-diphenylethanone Synonym
- Benzoin isopropyl ether Synonym
- 2-Isopropoxy-2-phenylacetophenone Synonym
- 2-Isopropoxy-1,2-diphenylethanone Synonym
- Vicure 30 Synonym
- Isopropyl benzoin ether Synonym
- Glocure 31 Synonym
- α-Isopropoxydeoxybenzoin Synonym
- PS 10A Synonym
- Nisso Cure IBPO Synonym
- Seikuol BIP Synonym
- 2-Isopropoxy-1,2-diphenylethan-1-one Synonym
- 1,2-Diphenyl-2-propan-2-yloxyethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.32900000000004 g/mol | RDKit | |
| 254.329 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 |
| 4.0356 | RDKit | |
| Molar Refractivity | 76.17650000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 254.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 254.33 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O2.
