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Molecule
Empenthrin
CAS: 54406-48-3 · C18H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54406-48-3
- Molecular Formula
- C18H26O2
- Molecular Mass
- 274.40 g/mol
Identifiers
CAS Registry Number
54406-48-3
SMILES
C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC
InChI Key
YUGWDVYLFSETPE-UHFFFAOYSA-N
InChI
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3
Names and Synonyms
- Empenthrin Common Name
- Vaporthrin Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, 1-ethynyl-2-methyl-2-penten-1-yl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 1-ethynyl-2-methyl-2-pentenyl ester Synonym
- S 2852 Synonym
- MA 108 Synonym
- d-Empenthrin Synonym
- S 2852F Synonym
- S 2852 Forte Synonym
- Empenthrin Synonym
- Bunganon VA Plate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.40 g/mol | CAS Common Chemistry |
| 274.404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Empenthrin | CAS Common Chemistry |
| Boiling Point | 295.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C#C)C(=CCC)C)C1C(C=C(C)C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUGWDVYLFSETPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Empenthrin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.126100000000004 | RDKit |
| 4.1261 | RDKit | |
| Molar Refractivity | 82.95300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 274.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 274.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O2.
