Showing entry for 3-(3'-Hydroxyphenyl)propionic acid
Identification
- PhytoHub ID
- PHUB001047
- Name
- 3-(3'-Hydroxyphenyl)propionic acid
- Synonyms
- 3-(3-Hydroxyphenyl)propanoic acid
- 3-(3-hydroxyphenyl)propionic acid
- 3-hydroxy-dihydrocinnamic acid
- 3-hydroxyphenylpropionic acid
- 3'-Hydroxy-dihydrocinnamic acid
- m-Hydroxy-dihydrocinnamic acid
- CAS Number
- 621-54-5
- Average Mass
- 166.1739
- Monoisotopic Mass
- 166.062994186
- Chemical Formula
- C9H10O3
- IUPAC Name
- 3-hydroxyphenylpropionic acid
- InChI Key
- QVWAEZJXDYOKEH-UHFFFAOYSA-N
- InChI Identifier
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)
- SMILES
OC(=O)CCC1=CC=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.80e+00 g/l
- LogS (ALOGPS)
- -1.77
- LogP (ALOGPS)
- 1.14
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 57.53
- Refractivity
- 43.947500000000005
- Polarizability
- 16.91566623086139
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.964060407587341
- pKa (strongest acidic)
- 4.214566239011227
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Caftaric acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Dihydrocaffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available