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Molecule
3-(3′-Hydroxyphenyl)Propionic Acid
CAS: 621-54-5 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 621-54-5
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
621-54-5
SMILES
O=C(O)CCc1cccc(O)c1
InChI Key
QVWAEZJXDYOKEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
Names and Synonyms
- 3-(3′-Hydroxyphenyl)Propionic Acid Synonym
- Benzenepropanoic acid, 3-hydroxy- Synonym
- Hydrocinnamic acid, m-hydroxy- Synonym
- 3-Hydroxybenzenepropanoic acid Synonym
- m-Hydroxyphenylpropionic acid Synonym
- β-(m-Hydroxyphenyl)propionic acid Synonym
- 3-(m-Hydroxyphenyl)propionic acid Synonym
- 3-Hydroxyphenylpropionic acid Synonym
- β-(3-Hydroxyphenyl)propionic acid Synonym
- Dihydro-m-coumaric acid Synonym
- 3-Hydroxydihydrocinnamic acid Synonym
- 3-(3-Hydroxyphenyl)propionic acid Synonym
- 3-(3-Hydroxyphenyl)propanoic acid Synonym
- NSC 33135 Synonym
- NSC 39468 Synonym
- 3-(3′-Hydroxyphenyl)propionic acid Synonym
- MFCD 00002598 Synonym
- m-Hydroxybenzene propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 3-(3′-Hydroxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.4094 | RDKit |
| 1.27 | chempirical lib | |
| Molar Refractivity | 44.06360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
