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Molecule
Phloretin
CAS: 60-82-2 · C15H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-82-2
- Molecular Formula
- C15H14O5
- Molecular Mass
- 274.27 g/mol
Identifiers
CAS Registry Number
60-82-2
SMILES
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChI Key
VGEREEWJJVICBM-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Names and Synonyms
- Phloretin Synonym
- 1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)- Synonym
- Phloretin Synonym
- Propiophenone, 2′,4′,6′-trihydroxy-3-(p-hydroxyphenyl)- Synonym
- 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone Synonym
- Dihydronaringenin Synonym
- β-(p-Hydroxyphenyl)phloropropiophenone Synonym
- β-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone Synonym
- Phloretol Synonym
- 2′,4′,6′-Trihydroxy-3-(p-hydroxyphenyl)propiophenone Synonym
- NSC 407292 Synonym
- Naringenin dihydrochalcone Synonym
- 2′,4′,6′-Trihydroxy-3-(4-Hydroxyphenyl)propiophenone Synonym
- RJC 02792 Synonym
- α,β-Dihydrochalconaringenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phloretin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263.5 °C (decomp) | CAS Common Chemistry |
| Name | Phloretin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 2.324500000000001 | RDKit |
| 2.3245 | RDKit | |
| Molar Refractivity | 72.19470000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 274.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 274.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O5.
