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Molecule
4′-Isobutylacetophenone
CAS: 38861-78-8 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38861-78-8
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
38861-78-8
SMILES
CC(=O)c1ccc(CC(C)C)cc1
InChI Key
KEAGRYYGYWZVPC-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
Names and Synonyms
- 4′-Isobutylacetophenone Synonym
- Ethanone, 1-[4-(2-methylpropyl)phenyl]- Synonym
- Acetophenone, 4′-isobutyl- Synonym
- 1-[4-(2-Methylpropyl)phenyl]ethanone Synonym
- p-Isobutylacetophenone Synonym
- 4′-Isobutylacetophenone Synonym
- p-Isobutylphenyl methyl ketone Synonym
- 1-Acetyl-4-isobutylbenzene Synonym
- 1-[4-(2-Methylpropyl)phenyl]-1-ethanone Synonym
- 4-(2-Methylpropyl)acetophenone Synonym
- p-Acetylisobutylbenzene Synonym
- NSC 173015 Synonym
- 1-(4-Isobutylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEAGRYYGYWZVPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Isobutylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0877000000000017 | RDKit |
| 3.0877 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 54.98850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
