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1-(4-Butoxyphenyl)Ethanone
CAS: 5736-89-0 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5736-89-0
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
1-(4-Butoxyphenyl)Ethanone
Ethanone, 1-(4-butoxyphenyl)-
p-Butoxyacetophenone
4′-Butoxyacetophenone
NSC 91024
1-(4-Butoxyphenyl)ethan-1-one
Acetophenone, 4′-butoxy-
1-(4-Butoxyphenyl)ethanone
Identifiers:
SMILES:
CCCCOc1ccc(C(C)=O)cc1
InChI:
InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3
Key Properties
Boiling Point
127-133 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
25 °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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Boiling Point | 127-133 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OCCCC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYLCJWIQUFHYMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 1-(4-Butoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.068100000000002 | RDKit |
| Molar Refractivity | 56.84950000000004 | RDKit |
