Showing Compound 3-Phenoxypropionic acid (FDB022919)

Record Information

Version

1.0

Creation date

2011-09-21 00:21:43 UTC

Update date

2015-10-09 22:31:31 UTC

Primary ID

FDB022919

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Phenoxypropionic acid

Description

3-Phenoxypropionic acid belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid. Based on a literature review very few articles have been published on 3-Phenoxypropionic acid.

CAS Number

7170-38-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
3-Phenoxypropionate	Generator
3-Phenoxy-propanoate	HMDB
3-Phenoxy-propanoic acid	HMDB
3-Phenoxypropanoate	HMDB, Generator
3-Phenoxypropanoic acid	HMDB
b-Phenoxypropionate	HMDB
b-Phenoxypropionic acid	HMDB
beta-Phenoxypropionate	HMDB
beta-Phenoxypropionic acid	HMDB
3-Phenoxypropionic acid	MeSH
3-phenoxy-propanoate	hmdb
3-phenoxy-propanoic acid	hmdb
3-phenoxypropanoate	hmdb
3-phenoxypropanoic acid	hmdb
b-phenoxypropionate	hmdb
b-phenoxypropionic acid	hmdb
beta-phenoxypropionate	hmdb
beta-phenoxypropionic acid	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.53	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.31 m³·mol⁻¹	ChemAxon
Polarizability	16.96 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

C9H10O3

IUPAC name

3-phenoxypropanoic acid

InChI Identifier

InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChI Key

BUSOTUQRURCMCM-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCOC1=CC=CC=C1

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

Classification

Description

Belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

3-phenoxypropionic acids

Direct Parent

3-phenoxypropionic acids

Alternative Parents

Substituents

3-phenoxypropionic acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Role

Industrial application:

Drug

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Phenoxypropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9200000000-030ca7339f3e4b2dce6f	Spectrum
Predicted GC-MS	3-Phenoxypropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9300000000-825e73711cf9a3cb60e4	Spectrum
Predicted GC-MS	3-Phenoxypropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00kb-0900000000-a1fb205661d5eb6feec2	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-9200000000-54e6c3689cab25558c8f	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00b9-9000000000-b3403c57e643ed7e5148	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-670c8ca5c6c83eef2531	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-3900000000-c6a963beedc1a04a1e0e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8244960af1516bc74810	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-48f7aee81c18032ed847	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-243e85f6a138474468dc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ef6a78a7fe21057b5a46	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-dfe59d67c9ea59bf2c51	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-08485aaf085c13d5129a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-08485aaf085c13d5129a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1900000000-1de31f3d943260d3aa75	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9100000000-da240a5ba35b5f78bd28	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-01c5e8d22dffe6e5a5b2	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

External Links

ChemSpider ID

73626

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

81596

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02229

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

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

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Phenoxypropionic acid (FDB022919)

Structure for FDB022919 (3-Phenoxypropionic acid)