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Ractopamine
CAS: 97825-25-7 | C18H23NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97825-25-7
Molecular Formula:
C18H23NO3
Molecular Mass:
301.39 g/mol
Names and Synonyms:
Ractopamine
Benzenemethanol, 4-hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]-
4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol
Ractopamine
Identifiers:
SMILES:
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.386 g/mol | RDKit | |
| 301.167793596 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 |
| Molar Refractivity | 86.95910000000003 | RDKit |
