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Molecule
Butein
CAS: 487-52-5 · C15H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 487-52-5
- Molecular Formula
- C15H12O5
- Molecular Mass
- 272.26 g/mol
Identifiers
CAS Registry Number
487-52-5
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChI Key
AYMYWHCQALZEGT-ORCRQEGFSA-N
InChI
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
Names and Synonyms
- Butein Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)- Synonym
- Chalcone, 2′,3,4,4′-tetrahydroxy- Synonym
- Butein Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (E)- Synonym
- (2E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one Synonym
- (E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-hydroxyphenyl)prop-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.26 g/mol | CAS Common Chemistry |
| 272.256 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butein | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(O)=C1)C2=CC=C(O)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=AYMYWHCQALZEGT-ORCRQEGFSA-N | CAS Common Chemistry |
| Melting Point | 212-215 °C | CAS Common Chemistry |
| Name | Butein | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 2.4051000000000005 | RDKit |
| 2.4051 | RDKit | |
| Molar Refractivity | 72.90770000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.068473484 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
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MW = 272.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O5.
