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Molecule
1-(4-Pentylphenyl)Ethanone
CAS: 37593-02-5 · C13H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37593-02-5
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
37593-02-5
SMILES
CCCCCc1ccc(C(C)=O)cc1
InChI Key
KBKGPMDADJLBEM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3
Names and Synonyms
- 1-(4-Pentylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-pentylphenyl)- Synonym
- Acetophenone, 4′-pentyl- Synonym
- 1-(4-Pentylphenyl)ethanone Synonym
- p-n-Pentylacetophenone Synonym
- 4′-Pentylacetophenone Synonym
- p-Pentylacetophenone Synonym
- NSC 172891 Synonym
- 4-Pentylacetophenone Synonym
- 1-(4-Pentylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.914 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBKGPMDADJLBEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Pentylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.621900000000003 | RDKit |
| 3.6219 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 59.67550000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
| Boiling Point | 159.5 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 190.29 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
