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Molecule
Benzoin Isobutyl Ether
CAS: 22499-12-3 · C18H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22499-12-3
- Molecular Formula
- C18H20O2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
22499-12-3
SMILES
CC(C)COC(C(=O)c1ccccc1)c1ccccc1
InChI Key
JMVZGKVGQDHWOI-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoin Isobutyl Ether Common Name
- Ethanone, 2-(2-methylpropoxy)-1,2-diphenyl- Synonym
- Acetophenone, 2-isobutoxy-2-phenyl- Synonym
- 2-(2-Methylpropoxy)-1,2-diphenylethanone Synonym
- Benzoin isobutyl ether Synonym
- Isobutyl benzoin ether Synonym
- Vicure 10 Synonym
- 2-Isobutoxy-2-phenylacetophenone Synonym
- Quantacure B 2 Synonym
- 2-Isobutoxy-1,2-diphenylethan-1-one Synonym
- 2-Isobutoxy-1,2-diphenylethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.356 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 |
| 4.2832 | RDKit | |
| Molar Refractivity | 80.74550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 268.14632988 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.
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MW = 268.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20O2.
