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Molecule
[4-(Methoxymethyl)Phenyl]Methyl 2,2-Dimethyl-3-(2-Methyl-1-Propen-1-Yl)Cyclopropanecarboxylate
CAS: 34388-29-9 · C19H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34388-29-9
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
34388-29-9
SMILES
COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1
InChI Key
GQNBIMLHUAWKHJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3
Names and Synonyms
- [4-(Methoxymethyl)Phenyl]Methyl 2,2-Dimethyl-3-(2-Methyl-1-Propen-1-Yl)Cyclopropanecarboxylate Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, [4-(methoxymethyl)phenyl]methyl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, p-(methoxymethyl)benzyl ester Synonym
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, [4-(methoxymethyl)phenyl]methyl ester Synonym
- [4-(Methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate Synonym
- 4-(Methoxymethyl)benzyl chrysanthemate Synonym
- 4-(Methyloxymethyl)benzyl chrysanthemummonocarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.414 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)COC)C2C(C=C(C)C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQNBIMLHUAWKHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [4-(Methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.114600000000004 | RDKit |
| 4.1146 | RDKit | |
| Molar Refractivity | 87.14300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 302.18819469199997 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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40
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.
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MW = 302.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H26O3.
