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Molecule
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
Identifiers
CAS Registry Number
5471-51-2
SMILES
CC(=O)CCc1ccc(O)cc1
InChI Key
NJGBTKGETPDVIK-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
Names and Synonyms
- Raspberry Ketone Common Name
- 2-Butanone, 4-(4-hydroxyphenyl)- Synonym
- 2-Butanone, 4-(p-hydroxyphenyl)- Synonym
- 4-(4-Hydroxyphenyl)-2-butanone Synonym
- (p-Hydroxybenzyl)acetone Synonym
- 4-(p-Hydroxyphenyl)-2-butanone Synonym
- 1-(p-Hydroxyphenyl)-3-butanone Synonym
- Rheosmin Synonym
- Raspberry ketone Synonym
- Frambinone Synonym
- 1-(4-Hydroxyphenyl)-3-butanone Synonym
- 4-(4′-Hydroxyphenyl)-2-butanone Synonym
- 4-(3-Oxobutyl)phenol Synonym
- Oxyphenylon Synonym
- (4-Hydroxybenzyl)acetone Synonym
- NSC 26515 Synonym
- 4-(4-Hydroxy-1-phenyl)-2-butanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Raspberry_ketone | 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 |
| 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 |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.10880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 190-210 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
