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(Βs)-4-Hydroxy-Β-1-Propyn-1-Ylbenzenepropanoic Acid
CAS: 865233-35-8 | C12H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865233-35-8
Molecular Formula:
C12H12O3
Molecular Mass:
204.23 g/mol
Names and Synonyms:
(Βs)-4-Hydroxy-Β-1-Propyn-1-Ylbenzenepropanoic Acid
Benzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-, (βS)-
Benzenepropanoic acid, 4-hydroxy-β-1-propynyl-, (βS)-
(βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid
(3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
(S)-3-(4-Hydroxyphenyl)hex-4-ynoic acid
Identifiers:
SMILES:
CC#C[C@@H](CC(=O)O)c1ccc(O)cc1
InChI:
InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1
Key Properties
Melting Point
127 °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 | 204.23 g/mol | CAS Common Chemistry |
| 204.22500000000002 g/mol | RDKit | |
| 204.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C#CC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFYGPUAIMQUIOO-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.9738 | RDKit |
| Molar Refractivity | 56.55060000000003 | RDKit |
