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P-Octylacetophenone
CAS: 10541-56-7 | C16H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10541-56-7
Molecular Formula:
C16H24O
Molecular Mass:
232.37 g/mol
Names and Synonyms:
P-Octylacetophenone
Ethanone, 1-(4-octylphenyl)-
Acetophenone, 4′-octyl-
1-(4-Octylphenyl)ethanone
p-n-Octylacetophenone
4′-Octylacetophenone
p-Octylacetophenone
NSC 168987
Identifiers:
SMILES:
CCCCCCCCc1ccc(C(C)=O)cc1
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
Key Properties
Boiling Point
184-188 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.36700000000002 g/mol | RDKit | |
| 232.182715388 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 |
| Molar Refractivity | 73.52650000000006 | RDKit |
