Back to Search
Molecule
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
Identifiers
CAS Registry Number
3572-06-3
SMILES
CC(=O)CCc1ccc(OC(C)=O)cc1
InChI Key
UMIKWXDGXDJQJK-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(P-Acetoxyphenyl)-2-Butanone Systematic Name
- 2-Butanone, 4-[4-(acetyloxy)phenyl]- Synonym
- 2-Butanone, 4-(p-hydroxyphenyl)-, acetate Synonym
- 4-[4-(Acetyloxy)phenyl]-2-butanone Synonym
- Cue-lure Synonym
- 4-(p-Hydroxyphenyl)-2-butanone, acetate Synonym
- 4-(p-Acetoxyphenyl)-2-butanone Synonym
- Q-lure Synonym
- NSC 39438 Synonym
- Raspberry ketone acetate Synonym
- [4-(3-Oxobutyl)phenyl] acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999999 g/mol | RDKit | |
| 206.241 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.1334999999999997 | RDKit |
| 2.1335 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 56.753000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 206.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
