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Molecule
4-Tert-Butylcinnamic Acid
CAS: 1208-65-7 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1208-65-7
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
1208-65-7
SMILES
CC(C)(C)c1ccc(C=CC(=O)O)cc1
InChI Key
QFSPZKLJQZSLQU-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Tert-Butylcinnamic Acid Synonym
- 2-Propenoic acid, 3-[4-(1,1-dimethylethyl)phenyl]- Synonym
- Cinnamic acid, p-tert-butyl- Synonym
- 3-[4-(1,1-Dimethylethyl)phenyl]-2-propenoic acid Synonym
- p-tert-Butylcinnamic acid Synonym
- 4-tert-Butylcinnamic acid Synonym
- 3-(4-tert-Butylphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.269 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 |
| 3.0819 | RDKit | |
| Molar Refractivity | 61.811800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
