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Molecule
1-[2-Methyl-5-(1-Methylethyl)Phenyl]Ethanone
CAS: 1202-08-0 · C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1202-08-0
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
1202-08-0
SMILES
CC(=O)c1cc(C(C)C)ccc1C
InChI Key
LVNVQCXLRILPCM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3
Names and Synonyms
- 1-[2-Methyl-5-(1-Methylethyl)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[2-methyl-5-(1-methylethyl)phenyl]- Synonym
- Acetophenone, 5′-isopropyl-2′-methyl- Synonym
- 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone Synonym
- 2-Acetyl-p-cymene Synonym
- 1-Acetyl-5-isopropyl-2-methylbenzene Synonym
- NSC 9414 Synonym
- 1-(5-Isopropyl-2-methylphenyl)ethanone Synonym
- 1-(5-Isopropyl-2-methylphenyl)ethan-1-one Synonym
- 1-(2-Methyl-5-propan-2-ylphenyl)ethanone Synonym
- 1-[2-Methyl-5-(propan-2-yl)phenyl]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 | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9864 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 249.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(=CC=C1C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVNVQCXLRILPCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.3210200000000016 | RDKit |
| 3.321 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 55.272500000000036 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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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; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
