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Molecule
3-[4-(1-Methylethyl)Phenyl]-2-Propenoic Acid
CAS: 3368-21-6 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3368-21-6
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
3368-21-6
SMILES
CC(C)c1ccc(C=CC(=O)O)cc1
InChI Key
SJDOOXOUSJDYFE-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-[4-(1-Methylethyl)Phenyl]-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-[4-(1-methylethyl)phenyl]- Synonym
- Cinnamic acid, p-isopropyl- Synonym
- 3-[4-(1-Methylethyl)phenyl]-2-propenoic acid Synonym
- p-Isopropylcinnamic acid Synonym
- 4-Isopropylcinnamic acid Synonym
- NSC 216 Synonym
- 3-(4-Isopropylphenyl)-2-propenoic acid Synonym
- 3-(4-Isopropylphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.242 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 |
| 2.9078 | RDKit | |
| Molar Refractivity | 57.20080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
