Showing Compound (S)-2-(4-Methoxyphenoxy)propanoic acid (FDB019973)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2015-07-21 06:41:04 UTC

Primary ID

FDB019973

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-2-(4-Methoxyphenoxy)propanoic acid

Description

(S)-2-(4-Methoxyphenoxy)propanoic acid, also known as 2-PMP-pa or na-PMP, belongs to the class of organic compounds known as alkyloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an alkyl group. Based on a literature review very few articles have been published on (S)-2-(4-Methoxyphenoxy)propanoic acid.

CAS Number

4276-74-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	1.86	ALOGPS
logP	1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O4

IUPAC name

2-(4-methoxyphenoxy)propanoic acid

InChI Identifier

InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)

InChI Key

MIEKOFWWHVOKQX-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(OC(C)C(O)=O)C=C1

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

Classification

Description

Belongs to the class of organic compounds known as alkyloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an alkyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Alkyloxyphenoxypropionic acids

Alternative Parents

Substituents

Alkyloxyphenoxypropionic acid
Phenoxyacetate
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 61.22%; H 6.16%; O 32.62%	DFC
Melting Point	Mp 65-66°	DFC
Optical Rotation	[a]20D -42.7 (c, 0.95 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(S)-2-(4-Methoxyphenoxy)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-4900000000-1d85811ca90beb1dd560	Spectrum
Predicted GC-MS	(S)-2-(4-Methoxyphenoxy)propanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9510000000-1f899a28042ebabc03c6	Spectrum
Predicted GC-MS	(S)-2-(4-Methoxyphenoxy)propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-48f2a83211eafeaa10a5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2900000000-b02557e0562a73ad6731	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-8900000000-af409cd18cdf5f7777bb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-709c8bc703093b54f45e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0900000000-b80325c4e91e57b41eb6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2900000000-ab8685d860fc4500961a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-3900000000-e1585c53cdae6532d6a2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9400000000-eb49e89a4e44e7535b9c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-8900000000-ae013cf97a0c2c2c061c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0900000000-e20d615a1db8fda68595	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0092-9800000000-a8d05ac872a4461117fa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i1-9500000000-0f003f5262e51e5b7189	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

133262

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

151199

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40256

CRC / DFC (Dictionary of Food Compounds) ID

MGY68-F:MHD59-J

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (S)-2-(4-Methoxyphenoxy)propanoic acid (FDB019973)

Structure for FDB019973 ((S)-2-(4-Methoxyphenoxy)propanoic acid)