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Molecule
1-(4-Butylphenyl)Ethanone
CAS: 37920-25-5 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37920-25-5
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
37920-25-5
SMILES
CCCCc1ccc(C(C)=O)cc1
InChI Key
MQESVSITPLILCO-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
Names and Synonyms
- 1-(4-Butylphenyl)Ethanone Synonym
- Ethanone, 1-(4-butylphenyl)- Synonym
- Acetophenone, 4′-butyl- Synonym
- 1-(4-Butylphenyl)ethanone Synonym
- p-Butylacetophenone Synonym
- 4′-Butylacetophenone Synonym
- 4-n-Butylacetophenone Synonym
- 1-(4-Butylphenyl)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 |
| 0.9862 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 140-141 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQESVSITPLILCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Butylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2318000000000024 | RDKit |
| 3.2318 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 55.05850000000004 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
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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.
