ContaminantDB: 2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:58:45 UTC

Update Date

2016-11-09 01:14:36 UTC

Accession Number

CHEM012610

Identification

Common Name

2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoic acid	Generator

Chemical Formula

C₁₆H₂₆O₈

Average Molecular Mass

346.376 g/mol

Monoisotopic Mass

346.163 g/mol

CAS Registry Number

52408-42-1

IUPAC Name

2-hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoate

Traditional Name

2-hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoate

SMILES

OC(COCCCCOCC(O)COC(=O)C=C)COC(=O)C=C

InChI Identifier

InChI=1S/C16H26O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3-4,13-14,17-18H,1-2,5-12H2

InChI Key

QIPOUSKNIMYTRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,3-acylglycerols

Alternative Parents

Substituents

1-alkyl,3-acylglycerol
Glycerol ether
Dicarboxylic acid or derivatives
Acrylic acid ester
Acrylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	0.33	ALOGPS
logP	0.88	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	85.67 m³·mol⁻¹	ChemAxon
Polarizability	36.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054k-6079000000-e56421bf34c6c187a833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9471000000-9d1c20ced9259f48e7e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9340000000-b865754c139b2eb2bbb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fka-9014000000-b1522ef946f5db6f2856	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9000000000-6d292dee945ca05ccd01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-9000000000-4de573bac2cfa79913f5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

103631

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester (CHEM012610)

Structure for CHEM012610: 2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester