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Molecule
Ractopamine
CAS: 97825-25-7 · C18H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97825-25-7
- Molecular Formula
- C18H23NO3
- Molecular Mass
- 301.39 g/mol
Identifiers
CAS Registry Number
97825-25-7
SMILES
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
InChI Key
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
Names and Synonyms
- Ractopamine Common Name
- Benzenemethanol, 4-hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]- Synonym
- 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol Synonym
- Ractopamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.386 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ractopamine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCC(NCC(O)C2=CC=C(O)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJQZYXCXBBCEAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ractopamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 2.7421000000000006 | RDKit |
| 2.7421 | RDKit | |
| Molar Refractivity | 86.95910000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 301.167793596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 301.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H23NO3.
