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4-Tert-Butylcinnamic Acid
CAS: 1208-65-7 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1208-65-7
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
4-Tert-Butylcinnamic Acid
2-Propenoic acid, 3-[4-(1,1-dimethylethyl)phenyl]-
Cinnamic acid, p-tert-butyl-
3-[4-(1,1-Dimethylethyl)phenyl]-2-propenoic acid
p-tert-Butylcinnamic acid
4-tert-Butylcinnamic acid
3-(4-tert-Butylphenyl)acrylic acid
Identifiers:
SMILES:
CC(C)(C)c1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)
Key Properties
Melting Point
195-197 °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 | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QFSPZKLJQZSLQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | 4-tert-Butylcinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.081900000000001 | RDKit |
| Molar Refractivity | 61.811800000000034 | RDKit |
