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4-(P-Acetoxyphenyl)-2-Butanone
CAS: 3572-06-3 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3572-06-3
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
4-(P-Acetoxyphenyl)-2-Butanone
2-Butanone, 4-[4-(acetyloxy)phenyl]-
2-Butanone, 4-(p-hydroxyphenyl)-, acetate
4-[4-(Acetyloxy)phenyl]-2-butanone
Cue-lure
4-(p-Hydroxyphenyl)-2-butanone, acetate
4-(p-Acetoxyphenyl)-2-butanone
Q-lure
NSC 39438
Raspberry ketone acetate
[4-(3-Oxobutyl)phenyl] acetate
Identifiers:
SMILES:
CC(=O)CCc1ccc(OC(C)=O)cc1
InChI:
InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
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 | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999999 g/mol | RDKit | |
| 206.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)CCC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMIKWXDGXDJQJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(p-Acetoxyphenyl)-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.1334999999999997 | RDKit |
| Molar Refractivity | 56.753000000000036 | RDKit |
