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Molecule
Pyrethrin Ii
CAS: 121-29-9 · C22H28O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-29-9
- Molecular Formula
- C22H28O5
- Molecular Mass
- 372.46 g/mol
Identifiers
CAS Registry Number
121-29-9
SMILES
C=C/C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(C)C(=O)OC)C2(C)C)CC1=O
InChI Key
VJFUPGQZSXIULQ-XIGJTORUSA-N
InChI
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
Names and Synonyms
- Pyrethrin Ii Synonym
- Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester, (1R,3R)- Synonym
- Pyrethrin II Synonym
- Cyclopropaneacrylic acid, 3-carboxy-α,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one Synonym
- Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1α[S*(Z)],3β(E)]]- Synonym
- Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadienyl-2-cyclopenten-1-yl ester, (1R,3R)- Synonym
- Pyrethrin Synonym
- Pyrethrin 2 Synonym
- (+)-Pyrethronyl (+)-pyrethrate Synonym
- Biospray S Synonym
- Pyrethrum mist Synonym
- Pyrethrin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.46 g/mol | CAS Common Chemistry |
| 372.4610000000002 g/mol | RDKit | |
| 372.461 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrethrin_II | CAS Common Chemistry |
| Boiling Point | 192-193 °C @ Press: 7 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=CC1C(C(=O)OC2C(=C(C(=O)C2)CC=CC=C)C)C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJFUPGQZSXIULQ-XIGJTORUSA-N | CAS Common Chemistry |
| Name | Pyrethrin II | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| 69.67 Ų | RDKit | |
| LogP | 3.7113000000000023 | RDKit |
| 3.7113 | RDKit | |
| Molar Refractivity | 102.69200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 372.193673996 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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|---|
200 ppm
180
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| 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 = 372.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O5.
