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1-(4-Hexylphenyl)Ethanone
CAS: 37592-72-6 | C14H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37592-72-6
Molecular Formula:
C14H20O
Molecular Mass:
204.31 g/mol
Names and Synonyms:
1-(4-Hexylphenyl)Ethanone
Ethanone, 1-(4-hexylphenyl)-
1-(4-Hexylphenyl)ethanone
p-n-Hexylacetophenone
4′-Hexylacetophenone
p-Hexylacetophenone
1-(4-Hexylphenyl)ethan-1-one
Identifiers:
SMILES:
CCCCCCc1ccc(C(C)=O)cc1
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
Key Properties
Boiling Point
171-172 °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 | 204.31 g/mol | CAS Common Chemistry |
| 204.313 g/mol | RDKit | |
| 204.15141526 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 |
| Molar Refractivity | 64.29250000000005 | RDKit |
