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2-(3,4-Dimethoxyphenyl)-3-Methylbutanenitrile
CAS: 20850-49-1 | C13H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20850-49-1
Molecular Formula:
C13H17NO2
Molecular Mass:
219.28 g/mol
Names and Synonyms:
2-(3,4-Dimethoxyphenyl)-3-Methylbutanenitrile
Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
Butyronitrile, 2-(3,4-dimethoxyphenyl)-3-methyl-
3,4-Dimethoxy-α-(1-methylethyl)benzeneacetonitrile
2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile
2-(3,4-Dimethoxyphenyl)-2-isopropylacetonitrile
α-Isopropylveratryl cyanide
(±)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
(±)-3,4-Dimethoxy-α-isopropylbenzeneacetonitrile
α-Isopropylhomoveratronitrile
Isopropyl(3,4-dimethoxyphenyl)acetonitrile
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile
Identifiers:
SMILES:
COc1ccc(C(C#N)C(C)C)cc1OC
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
Key Properties
Boiling Point
160-166 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
49-51 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.284 g/mol | RDKit | |
| 219.125928784 g/mol | RDKit | |
| Boiling Point | 160-166 °C @ Press: 6 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.73800000000004 | RDKit |
