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(3,3-Diethoxy-1-Propyn-1-Yl)Benzene
CAS: 6142-95-6 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6142-95-6
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
(3,3-Diethoxy-1-Propyn-1-Yl)Benzene
Benzene, (3,3-diethoxy-1-propyn-1-yl)-
Propiolaldehyde, phenyl-, diethyl acetal
Benzene, (3,3-diethoxy-1-propynyl)-
Propyne, 3,3-diethoxy-1-phenyl-
(3,3-Diethoxy-1-propyn-1-yl)benzene
3,3-Diethoxy-1-phenylpropyne
3-Phenylpropynal diethyl acetal
Phenylpropynal diethyl acetal
3,3-Diethoxy-1-phenylprop-1-yne
(3,3-Diethoxy-1-propynyl)benzene
NSC 66194
Phenylpropiolaldehyde diethyl acetal
Identifiers:
SMILES:
CCOC(C#Cc1ccccc1)OCC
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
Key Properties
Boiling Point
93-95 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Boiling Point | 93-95 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 60.36000000000004 | RDKit |
