Showing Compound Sodium (±)-2-(4-methoxyphenoxy)propionate (FDB019974)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2015-07-21 06:41:05 UTC

Primary ID

FDB019974

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium (±)-2-(4-methoxyphenoxy)propionate

Description

Sodium (±)-2-(4-methoxyphenoxy)propionate 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. Sodium (±)-2-(4-methoxyphenoxy)propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Sodium (±)-2-(4-methoxyphenoxy)propionate is a bland tasting compound.

CAS Number

150436-68-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	1.86	ALOGPS
logP	1.7	ChemAxon
logS	-1.7	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	0	ChemAxon
Polar Surface Area	58.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	19.11 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

C10H11NaO4

IUPAC name

sodium 2-(4-methoxyphenoxy)propanoate

InChI Identifier

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

InChI Key

SKORRGYRKQDXRS-UHFFFAOYSA-M

Isomeric SMILES

[Na+].COC1=CC=C(OC(C)C([O-])=O)C=C1

Average Molecular Weight

218.1817

Monoisotopic Molecular Weight

218.055503515

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
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

Show entries

Search:

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	Not Available
Melting Point	Mp 190°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sodium (±)-2-(4-methoxyphenoxy)propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00xs-3900000000-b73a94edb6190e5bf793	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-2980000000-421f58e7d103c429c762	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-f6a521e19939a335108f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-a580c94b78ca3ce9bdfd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-2790000000-54b790c12bdd1d042c78	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r0-0910000000-be3a87212e62bf30013e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2900000000-b0e7c54e532f3479815f	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40257

CRC / DFC (Dictionary of Food Compounds) ID

MGY68-F:MHF39-N

EAFUS ID

3456

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

rw1038241

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

Show entries

Search:

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

Show entries

Search:

Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium (±)-2-(4-methoxyphenoxy)propionate (FDB019974)

Structure for FDB019974 (Sodium (±)-2-(4-methoxyphenoxy)propionate)