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3-(4-Hydroxy-3-methoxyphenyl)propionic acid

3-(4-Hydroxy-3-methoxyphenyl)propionic acid - CAS 1135-23-5

Catalog:	BB003194
Product Name:	3-(4-Hydroxy-3-methoxyphenyl)propionic acid
CAS:	1135-23-5
Synonyms:	3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Description:	3-(4-Hydroxy-3-methoxyphenyl)propionic acid (CAS# 1135-23-5) is a very sensitive biomarker for the consumption of relatively small amount of coffee.
Molecular Weight:	196.20
Molecular Formula:	C10H12O4
Canonical SMILES:	COC1=C(C=CC(=C1)CCC(=O)O)O
InChI:	InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChI Key:	BOLQJTPHPSDZHR-UHFFFAOYSA-N
Boiling Point:	376.5 °C at 760 mmHg
Melting Point:	89-90 °C
Purity:	95 %
MDL:	MFCD00016558
LogP:	1.41800

Publication Number	Title	Priority Date
JP-2021052802-A	Ferulic acid-containing beverage	20210112
CN-112697896-A	Method for simultaneously measuring dihydroferulic acid and ferulic acid in fermented grains, yellow serofluid and white spirit	20201203
CN-112147254-A	Method for rapidly and simultaneously determining 35 effective components in wolfberry wine by using UPC2-PDA-Q-Tof/MS	20200925
JP-2020203930-A	Cosmetics	20200909
WO-2021193565-A1	Production method for cyclic compound or derivative thereof	20200327

PMID	Publication Date	Title	Journal
22351494	20120830	Metabolism of ferulic acid during growth of Lactobacillus plantarum and Lactobacillus collinoides	Journal of the science of food and agriculture
21676405	20110722	Identification of novel circulating coffee metabolites in human plasma by liquid chromatography-mass spectrometry	Journal of chromatography. A
21481558	20110715	Characterization of hydroxycinnamic acid glucuronide and sulfate conjugates by HPLC-DAD-MS(2): enhancing chromatographic quantification and application in Caco-2 cell metabolism	Journal of pharmaceutical and biomedical analysis
21240902	20110501	Antiglycative and neuroprotective activity of colon-derived polyphenol catabolites	Molecular nutrition & food research
21425680	20110201	Amides from the stem of Capsicum annuum	Natural product communications

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Related Functional Groups

Carbonyl Compounds

[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[59855-96-8]
2-(Methoxymethyl)thiazole-5-carboxylic Acid
[1018168-48-3]
2-[(5-Methyl-1,2-oxazol-3-yl)methoxy]acetic acid
[5000-66-8]
2-Bromo-2'-chloroacetophenone

GHS Hazard Statement:	H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.07355886
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	66.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7