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Molecule
2-(3,4-Dimethoxyphenyl)-3-Methylbutanenitrile
CAS: 20850-49-1 · C13H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20850-49-1
- Molecular Formula
- C13H17NO2
- Molecular Mass
- 219.28 g/mol
Identifiers
CAS Registry Number
20850-49-1
SMILES
COc1ccc(C(C#N)C(C)C)cc1OC
InChI Key
NFXAXMOAVPLEBH-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
Names and Synonyms
- 2-(3,4-Dimethoxyphenyl)-3-Methylbutanenitrile Synonym
- Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)- Synonym
- Butyronitrile, 2-(3,4-dimethoxyphenyl)-3-methyl- Synonym
- 3,4-Dimethoxy-α-(1-methylethyl)benzeneacetonitrile Synonym
- 2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile Synonym
- 2-(3,4-Dimethoxyphenyl)-2-isopropylacetonitrile Synonym
- α-Isopropylveratryl cyanide Synonym
- (±)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile Synonym
- (±)-3,4-Dimethoxy-α-isopropylbenzeneacetonitrile Synonym
- α-Isopropylhomoveratronitrile Synonym
- Isopropyl(3,4-dimethoxyphenyl)acetonitrile Synonym
- 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile Synonym
- 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.284 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC=C(OC)C(OC)=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFXAXMOAVPLEBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 2.9669800000000013 | RDKit |
| 2.967 | RDKit | |
| Molar Refractivity | 62.73800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 219.125928784 g/mol | RDKit |
| Boiling Point | 160-166 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 219.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO2.
