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Molecule
Flopropione
CAS: 2295-58-1 · C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2295-58-1
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
2295-58-1
SMILES
CCC(=O)c1c(O)cc(O)cc1O
InChI Key
PTHLEKANMPKYDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
Names and Synonyms
- Flopropione Common Name
- 1-Propanone, 1-(2,4,6-trihydroxyphenyl)- Synonym
- Propiophenone, 2′,4′,6′-trihydroxy- Synonym
- Phloropropiophenone Synonym
- 1-(2,4,6-Trihydroxyphenyl)-1-propanone Synonym
- Flopropione Synonym
- 2′,4′,6′-Trihydroxypropiophenone Synonym
- 2,4,6-Trihydroxypropiophenone Synonym
- RP 13907 Synonym
- Argobyl Synonym
- Cospanon Synonym
- Labroda Synonym
- Labrodax supanate Synonym
- Propiophloroglucine Synonym
- Flopropion Synonym
- Labrodax Synonym
- 13907 R. P. Synonym
- Phloropropionone Synonym
- Propionylphloroglucinol Synonym
- Gallepronin Synonym
- Spasmoril Synonym
- Supazlun Synonym
- Flopion Synonym
- Spamorin Synonym
- Supanate Synonym
- Gasstenon Synonym
- Profenon Synonym
- Pasmus Synonym
- NSC 97909 Synonym
- 1-(2,4,6-Trihydroxyphenyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTHLEKANMPKYDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | Flopropione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.3961 | RDKit |
| Molar Refractivity | 46.057900000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 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.
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MW = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
