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Molecule
P-Octylacetophenone
CAS: 10541-56-7 · C16H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10541-56-7
- Molecular Formula
- C16H24O
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
10541-56-7
SMILES
CCCCCCCCc1ccc(C(C)=O)cc1
InChI Key
GARQDIVXKVBJFP-UHFFFAOYSA-N
InChI
InChI=1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3
Names and Synonyms
- P-Octylacetophenone Common Name
- Ethanone, 1-(4-octylphenyl)- Synonym
- Acetophenone, 4′-octyl- Synonym
- 1-(4-Octylphenyl)ethanone Synonym
- p-n-Octylacetophenone Synonym
- 4′-Octylacetophenone Synonym
- p-Octylacetophenone Synonym
- NSC 168987 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.36700000000002 g/mol | RDKit | |
| 232.367 g/mol | RDKit | |
| Boiling Point | 184-188 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GARQDIVXKVBJFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | p-Octylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.792200000000005 | RDKit |
| 4.7922 | RDKit | |
| 4.58 | chempirical lib | |
| Molar Refractivity | 73.52650000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 232.182715388 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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| 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 = 232.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O.
