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Molecule
(3,3-Diethoxy-1-Propyn-1-Yl)Benzene
CAS: 6142-95-6 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6142-95-6
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
6142-95-6
SMILES
CCOC(C#Cc1ccccc1)OCC
InChI Key
DTEGZYXCDQFSBZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3
Names and Synonyms
- (3,3-Diethoxy-1-Propyn-1-Yl)Benzene Systematic Name
- Benzene, (3,3-diethoxy-1-propyn-1-yl)- Synonym
- Propiolaldehyde, phenyl-, diethyl acetal Synonym
- Benzene, (3,3-diethoxy-1-propynyl)- Synonym
- Propyne, 3,3-diethoxy-1-phenyl- Synonym
- (3,3-Diethoxy-1-propyn-1-yl)benzene Synonym
- 3,3-Diethoxy-1-phenylpropyne Synonym
- 3-Phenylpropynal diethyl acetal Synonym
- Phenylpropynal diethyl acetal Synonym
- 3,3-Diethoxy-1-phenylprop-1-yne Synonym
- (3,3-Diethoxy-1-propynyl)benzene Synonym
- NSC 66194 Synonym
- Phenylpropiolaldehyde diethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.269 g/mol | RDKit | |
| Canonical SMILES | C(#CC(OCC)OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTEGZYXCDQFSBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3,3-Diethoxy-1-propyn-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4372000000000007 | RDKit |
| 2.4372 | RDKit | |
| Molar Refractivity | 60.36000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
| Boiling Point | 93-95 °C @ 5 Torr | CAS Common Chemistry |
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.
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MW = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
