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3-[4-(1-Methylethyl)Phenyl]-2-Propenoic Acid
CAS: 3368-21-6 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3368-21-6
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
3-[4-(1-Methylethyl)Phenyl]-2-Propenoic Acid
2-Propenoic acid, 3-[4-(1-methylethyl)phenyl]-
Cinnamic acid, p-isopropyl-
3-[4-(1-Methylethyl)phenyl]-2-propenoic acid
p-Isopropylcinnamic acid
4-Isopropylcinnamic acid
NSC 216
3-(4-Isopropylphenyl)-2-propenoic acid
3-(4-Isopropylphenyl)acrylic acid
Identifiers:
SMILES:
CC(C)c1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)
Key Properties
Melting Point
165 °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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SJDOOXOUSJDYFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 3-[4-(1-Methylethyl)phenyl]-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.907800000000001 | RDKit |
| Molar Refractivity | 57.20080000000003 | RDKit |
