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Trinexapac-Ethyl
CAS: 95266-40-3 | C13H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95266-40-3
Molecular Formula:
C13H16O5
Molecular Mass:
252.27 g/mol
Names and Synonyms:
Trinexapac-Ethyl
Cyclohexanecarboxylic acid, 4-(cyclopropylhydroxymethylene)-3,5-dioxo-, ethyl ester
CGA 163935
Cimectacarb
Trinexapac-ethyl
Moddus
Primo
Primo Maxx
Identifiers:
SMILES:
CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
InChI:
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
Key Properties
Boiling Point
>270 °C
CAS Common Chemistry
Melting Point
36 °C
CAS Common Chemistry
Density
1.30 g/cm³
CAS Common Chemistry
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 | 252.27 g/mol | CAS Common Chemistry |
| 252.26599999999993 g/mol | RDKit | |
| 252.099773612 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3 g/cm3 | CAS Common Chemistry | |
| Boiling Point | >270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(C(=O)CC(C(=O)OCC)C1)=C(O)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVKCCVTVZORVGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | Trinexapac-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67000000000002 Ų | RDKit |
| LogP | 1.3198 | RDKit |
| Molar Refractivity | 61.74980000000002 | RDKit |
