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Molecule
Trepibutone
CAS: 41826-92-0 · C16H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41826-92-0
- Molecular Formula
- C16H22O6
- Molecular Mass
- 310.35 g/mol
Identifiers
CAS Registry Number
41826-92-0
SMILES
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
InChI Key
YPTFHLJNWSJXKG-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
Names and Synonyms
- Trepibutone Common Name
- Benzenebutanoic acid, 2,4,5-triethoxy-γ-oxo- Synonym
- 2,4,5-Triethoxy-γ-oxobenzenebutanoic acid Synonym
- AA 149 Synonym
- Trepibutone Synonym
- Supacal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.35 g/mol | CAS Common Chemistry |
| 310.34600000000006 g/mol | RDKit | |
| 310.346 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC(OCC)=C(OCC)C=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YPTFHLJNWSJXKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.5 °C | CAS Common Chemistry |
| Name | Trepibutone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.06 Ų | RDKit |
| LogP | 2.930200000000001 | RDKit |
| 2.9302 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 81.14930000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 310.141638424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 310.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O6.
