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Molecule
O-Coumaric Acid
CAS: 614-60-8 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-60-8
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
614-60-8
SMILES
O=C(O)/C=C/c1ccccc1O
InChI Key
PMOWTIHVNWZYFI-AATRIKPKSA-N
InChI
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Names and Synonyms
- O-Coumaric Acid Common Name
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)- Synonym
- Cinnamic acid, o-hydroxy-, (E)- Synonym
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)- Synonym
- (2E)-3-(2-Hydroxyphenyl)-2-propenoic acid Synonym
- trans-o-Coumaric acid Synonym
- trans-o-Hydroxycinnamic acid Synonym
- trans-2-Hydroxycinnamic acid Synonym
- o-Hydroxy-trans-cinnamic acid Synonym
- (E)-o-Hydroxycinnamic acid Synonym
- (E)-2-Hydroxycinnamic acid Synonym
- NSC 32952 Synonym
- (E)-3-(2-Hydroxyphenyl)acrylic acid Synonym
- Rans-2-hydroxycinnamic acid Synonym
- (E)-o-Coumaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Coumaric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C (decomp) | CAS Common Chemistry |
| Name | trans-2-Hydroxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.49 | RDKit |
| Molar Refractivity | 44.776600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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20
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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
