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Trans-3-Hydroxycinnamic Acid
CAS: 14755-02-3 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14755-02-3
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
14755-02-3
SMILES
O=C(O)/C=C/c1cccc(O)c1
InChI Key
KKSDGJDHHZEWEP-SNAWJCMRSA-N
InChI
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Names and Synonyms
- Trans-3-Hydroxycinnamic Acid Common Name
- 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (2E)- Synonym
- Cinnamic acid, m-hydroxy-, (E)- Synonym
- 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (E)- Synonym
- (2E)-3-(3-Hydroxyphenyl)-2-propenoic acid Synonym
- trans-3-Hydroxycinnamic acid Synonym
- trans-m-Coumaric acid Synonym
- trans-m-Hydroxycinnamic acid Synonym
- (E)-3-Hydroxycinnamic acid Synonym
- (E)-3-(3-Hydroxyphenyl)acrylic acid Synonym
- trans-3-(m-Hydroxyphenyl)-2-propenoic acid Synonym
- Rans-3-hydroxycinnamic acid Synonym
- (E)-m-Coumaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 198 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | trans-3-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
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.
External Resources
Related
Related molecules
Other compounds with formula C9H8O3.
