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2-Propynoic Acid, 3-Phenyl-, Ethyl Ester
CAS: 2216-94-6 | C11H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2216-94-6
Molecular Formula:
C11H10O2
Molecular Mass:
174.20 g/mol
Names and Synonyms:
2-Propynoic Acid, 3-Phenyl-, Ethyl Ester
2-Propynoic acid, 3-phenyl-, ethyl ester
Propiolic acid, phenyl-, ethyl ester
Ethyl phenylpropiolate
Ethyl 3-phenylpropiolate
Ethyl phenylacetylenecarboxylate
Ethyl 3-phenylpropynoate
Ethyl phenylpropynoate
EPP
Ethyl 3-phenyl-2-propynoate
Ethyl 2-phenylacetylenecarboxylate
3-Phenyl-2-propynoic acid ethyl ester
Ethyl 3-phenylpropargylate
NSC 41566
3-Phenylpropynic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C#Cc1ccccc1
InChI:
InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
149-150 °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 | 174.20 g/mol | CAS Common Chemistry |
| 174.199 g/mol | RDKit | |
| 174.06807956 g/mol | RDKit | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C#CC=1C=CC=CC1)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACJOYTKWHPEIHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 2-Propynoic acid, 3-phenyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6012 | RDKit |
| Molar Refractivity | 49.953000000000024 | RDKit |
