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1-(4-Heptylphenyl)Ethanone
CAS: 37593-03-6 | C15H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37593-03-6
Molecular Formula:
C15H22O
Molecular Mass:
218.34 g/mol
Names and Synonyms:
1-(4-Heptylphenyl)Ethanone
Ethanone, 1-(4-heptylphenyl)-
1-(4-Heptylphenyl)ethanone
p-n-Heptylacetophenone
4′-Heptylacetophenone
p-Heptylacetophenone
NSC 172893
1-(4-Heptylphenyl)ethan-1-one
Identifiers:
SMILES:
CCCCCCCc1ccc(C(C)=O)cc1
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
Key Properties
Boiling Point
176-179 °C @ Press: 13 Torr
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 | 218.34 g/mol | CAS Common Chemistry |
| 218.167065324 g/mol | RDKit | |
| Boiling Point | 176-179 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 68.90950000000005 | RDKit |
