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Molecule
1-(4-Heptylphenyl)Ethanone
CAS: 37593-03-6 · C15H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37593-03-6
- Molecular Formula
- C15H22O
- Molecular Mass
- 218.34 g/mol
Identifiers
CAS Registry Number
37593-03-6
SMILES
CCCCCCCc1ccc(C(C)=O)cc1
InChI Key
UQBRZOXCKKBKDU-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3
Names and Synonyms
- 1-(4-Heptylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-heptylphenyl)- Synonym
- 1-(4-Heptylphenyl)ethanone Synonym
- p-n-Heptylacetophenone Synonym
- 4′-Heptylacetophenone Synonym
- p-Heptylacetophenone Synonym
- NSC 172893 Synonym
- 1-(4-Heptylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.34 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQBRZOXCKKBKDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Heptylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.4021000000000035 | RDKit |
| 4.4021 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 68.90950000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 218.167065324 g/mol | RDKit |
| Boiling Point | 176-179 °C @ 13 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 |
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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 = 218.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O.
