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Molecule
1-[4-(1-Methylethyl)Phenyl]Ethanone
CAS: 645-13-6 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-13-6
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
645-13-6
SMILES
CC(=O)c1ccc(C(C)C)cc1
InChI Key
PDLCCNYKIIUWHA-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
Names and Synonyms
- 1-[4-(1-Methylethyl)Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(1-methylethyl)phenyl]- Synonym
- Acetophenone, 4′-isopropyl- Synonym
- 1-[4-(1-Methylethyl)phenyl]ethanone Synonym
- Cuminone Synonym
- p-Isopropylacetophenone Synonym
- 4-Isopropylacetophenone Synonym
- 4′-Isopropylacetophenone Synonym
- NSC 9165 Synonym
- 1-(4-Isopropylphenyl)ethanone Synonym
- 1-(4-Isopropylphenyl)ethan-1-one Synonym
- 1-(4-Propan-2-ylphenyl)ethanone Synonym
- 1-[4-(Propan-2-yl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.232 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9681 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 254 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDLCCNYKIIUWHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(1-Methylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0126000000000017 | RDKit |
| 3.0126 | RDKit | |
| Molar Refractivity | 50.535500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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 = 162.23 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
