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[[(2,2-Dimethyl-3-Butyn-1-Yl)Oxy]Methyl]Benzene
CAS: 1092536-54-3 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1092536-54-3
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
[[(2,2-Dimethyl-3-Butyn-1-Yl)Oxy]Methyl]Benzene
Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-
[[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene
4-Benzyloxy-3,3-dimethylbut-1-yne
2,2-Dimethylbut-3-ynoxymethylbenzene
Identifiers:
SMILES:
C#CC(C)(C)COCc1ccccc1
InChI:
InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
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 | 188.27 g/mol | CAS Common Chemistry |
| 188.120115132 g/mol | RDKit | |
| Canonical SMILES | C#CC(C)(C)COCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKHWQJGOWVVAHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8626000000000014 | RDKit |
| Molar Refractivity | 58.71200000000004 | RDKit |
