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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
Names and Synonyms:
Phloretic Acid
Benzenepropanoic acid, 4-hydroxy-
Hydrocinnamic acid, p-hydroxy-
4-Hydroxybenzenepropanoic acid
β-(p-Hydroxyphenyl)propionic acid
Phloretic acid
3-(p-Hydroxyphenyl)propionic acid
Hydro-p-coumaric acid
p-Hydroxyphenylpropionic acid
p-Hydroxyhydrocinnamic acid
3-(4-Hydroxyphenyl)propanoic acid
3-(4-Hydroxyphenyl)propionic acid
3-(4′-Hydroxyphenyl)propionic acid
Dihydro-p-coumaric acid
β-(4-Hydroxyphenyl)propionic acid
4-(2-Carboxyethyl)phenol
2,3-Dihydro-p-coumaric acid
4-Hydroxydihydrocinnamic acid
NSC 40949
NSC 65596
QuantaBlu
Desaminotyrosine
3-(p-Hydroxyphenyl)propanoic acid
Dihydrocoumaric acid
4-(2-Carboxylethyl)phenol
Phloretinic acid
4-Hydroxybenzenepropionic acid
p-Hydroxybenzene propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1ccc(O)cc1
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)
Key Properties
Boiling Point
208-210 °C
CAS Common Chemistry
Melting Point
130.8 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 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 |
| Molar Refractivity | 44.06360000000002 | RDKit |
