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Molecule
[[(2,2-Dimethyl-3-Butyn-1-Yl)Oxy]Methyl]Benzene
CAS: 1092536-54-3 · C13H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1092536-54-3
- Molecular Formula
- C13H16O
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
1092536-54-3
SMILES
C#CC(C)(C)COCc1ccccc1
InChI Key
VKHWQJGOWVVAHW-UHFFFAOYSA-N
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
Names and Synonyms
- [[(2,2-Dimethyl-3-Butyn-1-Yl)Oxy]Methyl]Benzene Synonym
- Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]- Synonym
- [[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene Synonym
- 4-Benzyloxy-3,3-dimethylbut-1-yne Synonym
- 2,2-Dimethylbut-3-ynoxymethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 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 |
| 2.8626 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 58.71200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 188.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 188.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O.
