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Raspberry Ketone
CAS: 5471-51-2 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5471-51-2
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Raspberry Ketone
2-Butanone, 4-(4-hydroxyphenyl)-
2-Butanone, 4-(p-hydroxyphenyl)-
4-(4-Hydroxyphenyl)-2-butanone
(p-Hydroxybenzyl)acetone
4-(p-Hydroxyphenyl)-2-butanone
1-(p-Hydroxyphenyl)-3-butanone
Rheosmin
Raspberry ketone
Frambinone
1-(4-Hydroxyphenyl)-3-butanone
4-(4′-Hydroxyphenyl)-2-butanone
4-(3-Oxobutyl)phenol
Oxyphenylon
(4-Hydroxybenzyl)acetone
NSC 26515
4-(4-Hydroxy-1-phenyl)-2-butanone
Identifiers:
SMILES:
CC(=O)CCc1ccc(O)cc1
InChI:
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
Key Properties
Boiling Point
190-210 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
83.5-84.5 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Raspberry_ketone | CAS Common Chemistry |
| Boiling Point | 190-210 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJGBTKGETPDVIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5-84.5 °C | CAS Common Chemistry |
| Name | 4-(4′-Hydroxyphenyl)-2-butanone | CAS Common Chemistry |
| Raspberry ketone | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9138 | RDKit |
| Molar Refractivity | 47.10880000000003 | RDKit |
