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Molecule
1-(4-Hexylphenyl)Ethanone
CAS: 37592-72-6 · C14H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37592-72-6
- Molecular Formula
- C14H20O
- Molecular Mass
- 204.31 g/mol
Identifiers
CAS Registry Number
37592-72-6
SMILES
CCCCCCc1ccc(C(C)=O)cc1
InChI Key
WWBVHJKFJZBRSO-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3
Names and Synonyms
- 1-(4-Hexylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-hexylphenyl)- Synonym
- 1-(4-Hexylphenyl)ethanone Synonym
- p-n-Hexylacetophenone Synonym
- 4′-Hexylacetophenone Synonym
- p-Hexylacetophenone Synonym
- 1-(4-Hexylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.31 g/mol | CAS Common Chemistry |
| 204.313 g/mol | RDKit | |
| Boiling Point | 171-172 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWBVHJKFJZBRSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Hexylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.012000000000003 | RDKit |
| 4.012 | RDKit | |
| 3.8 | chempirical lib | |
| Molar Refractivity | 64.29250000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 204.15141526 g/mol | RDKit |
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 |
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200 ppm
180
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120
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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 = 204.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O.
