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Molecule
Phloretic Acid
CAS: 501-97-3 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 501-97-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
501-97-3
SMILES
O=C(O)CCc1ccc(O)cc1
InChI Key
NMHMNPHRMNGLLB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
Names and Synonyms
- Phloretic Acid Synonym
- Benzenepropanoic acid, 4-hydroxy- Synonym
- Hydrocinnamic acid, p-hydroxy- Synonym
- 4-Hydroxybenzenepropanoic acid Synonym
- β-(p-Hydroxyphenyl)propionic acid Synonym
- Phloretic acid Synonym
- 3-(p-Hydroxyphenyl)propionic acid Synonym
- Hydro-p-coumaric acid Synonym
- p-Hydroxyphenylpropionic acid Synonym
- p-Hydroxyhydrocinnamic acid Synonym
- 3-(4-Hydroxyphenyl)propanoic acid Synonym
- 3-(4-Hydroxyphenyl)propionic acid Synonym
- 3-(4′-Hydroxyphenyl)propionic acid Synonym
- Dihydro-p-coumaric acid Synonym
- β-(4-Hydroxyphenyl)propionic acid Synonym
- 4-(2-Carboxyethyl)phenol Synonym
- 2,3-Dihydro-p-coumaric acid Synonym
- 4-Hydroxydihydrocinnamic acid Synonym
- NSC 40949 Synonym
- NSC 65596 Synonym
- QuantaBlu Synonym
- Desaminotyrosine Synonym
- 3-(p-Hydroxyphenyl)propanoic acid Synonym
- Dihydrocoumaric acid Synonym
- 4-(2-Carboxylethyl)phenol Synonym
- Phloretinic acid Synonym
- 4-Hydroxybenzenepropionic acid Synonym
- p-Hydroxybenzene propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phloretic_acid | CAS Common Chemistry |
| Boiling Point | 208-210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.8 °C | CAS Common Chemistry |
| Name | 3-(4-Hydroxyphenyl)propionic acid | CAS Common Chemistry |
| Phloretic 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
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
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
