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Molecule
Metalaxyl
CAS: 57837-19-1 · C15H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57837-19-1
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
57837-19-1
SMILES
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
InChI Key
ZQEIXNIJLIKNTD-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
Names and Synonyms
- Metalaxyl Common Name
- Alanine, N-(2,6-dimethylphenyl)-N-(2-methoxyacetyl)-, methyl ester Synonym
- Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-, methyl ester Synonym
- DL-Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-, methyl ester Synonym
- CGA 48988 Synonym
- Ridomil Synonym
- Metalaxyl Synonym
- Metalaxil Synonym
- Subdue Synonym
- Metaxanine Synonym
- CG 117 Synonym
- Metanaxin Synonym
- Metasyl Synonym
- Apron FL Synonym
- Apron Synonym
- Apron SD 35 Synonym
- Apron 350FW Synonym
- Ridomil Vino Synonym
- Apron 35WS Synonym
- IPO-FS Synonym
- Jiashuangling Synonym
- Apron 35J Synonym
- Methyl N-methoxyacetyl-N-(2,6-dimethylphenyl)-DL-alaninate Synonym
- Apron TL Synonym
- (±)-Metalaxyl Synonym
- Allegiance Synonym
- Ridomil 72WP Synonym
- Krilaxyl Synonym
- Fonganil Neu Synonym
- Sebring Synonym
- Himil Gold Synonym
- Acceleron DX 309 Synonym
- Acceleron DC 309 Synonym
- Allegiance FL Synonym
- Axyl-Shield ST Synonym
- RuiDuTong Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.336 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.20 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metalaxyl | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | Metalaxyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 1.8443400000000003 | RDKit |
| 1.8443 | RDKit | |
| Molar Refractivity | 76.75600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
| Boiling Point | 295.9 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 279.34 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
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