ContaminantDB: ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE)

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:11 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004907

Identification

Common Name

ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE)

Class

Small Molecule

Description

alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
a-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	Generator
Α-butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	Generator
Methyloxirane polymer with oxirane monobutyl ester	HMDB
Methyloxirane, polymer with oxirane, monobutyl ether	HMDB
Oxirane, 2-methyl-, polymer with oxirane, monobutyl ether	HMDB
Oxirane, methyl-, polymer with oxirane, monobutyl ester	HMDB
Oxirane, methyl-, polymer with oxirane, monobutyl ether	HMDB
Oxirane,methyl,polymer and oxibane, butyl ether	HMDB
Peg/PPG butyl ether	HMDB
Polyethylene-polypropylene glycol, monobutyl ether	HMDB
Polyoxyethylene (17) polyoxypropylene (17) monobutyl ether	HMDB
Polyoxyethylene (27) polyoxypropylene (24) monobutyl ether	HMDB
Polyoxyethylene (3) polyoxypropylene (2) monobutyl ether	HMDB
Polyoxyethylene (35) polyoxypropylene (28) monobutyl ether	HMDB
Polyoxyethylene (36) polyoxypropylene (36) monobutyl ether	HMDB
Polyoxyethylene (45) polyoxypropylene (33) monobutyl ether	HMDB
Polyoxyethylene (5) polyoxypropylene (3) monobutyl ether	HMDB
Polyoxypropylene (17) polyoxyethylene (17) monobutyl ether	HMDB
Polyoxypropylene (2) polyoxyethylene (3) monobutyl ether	HMDB
Polyoxypropylene (24) polyoxyethylene (27) monobutyl ether	HMDB
Polyoxypropylene (28) polyoxyethylene (35) monobutyl ether	HMDB
Polyoxypropylene (3) polyoxyethylene (5) monobutyl ether	HMDB
Polyoxypropylene (33) polyoxyethylene (45) monobutyl ether	HMDB
Polyoxypropylene (36) polyoxyethylene (36) monobutyl ether	HMDB
PPG-17-Buteth-17	HMDB
PPG-2-Buteth-3	HMDB
PPG-24-Buteth-27	HMDB
PPG-28-Buteth-35	HMDB
PPG-3-Buteth-5	HMDB
PPG-33-Buteth-45	HMDB
PPG-36-Buteth-36	HMDB
Propylene oxide ethylene oxide polymer monobutyl ether	HMDB
Tergitol nonionic XD	HMDB
Tergitol XD (nonionic)	HMDB
Ucon 50-HB-280-X	HMDB
Ucon 50-HB-55	HMDB
Ucon fluid LB-285	HMDB
Ucon LB-285 (fluid)	HMDB
Ucon sewing thread lubricant 1000	HMDB

Chemical Formula

C₁₃H₂₈O₄

Average Molecular Mass

248.359 g/mol

Monoisotopic Mass

248.199 g/mol

CAS Registry Number

9038-95-3

IUPAC Name

7-methyl-2,6,9,12-tetraoxahexadecane

Traditional Name

7-methyl-2,6,9,12-tetraoxahexadecane

SMILES

CCCCOCCOCC(C)OCCCOC

InChI Identifier

InChI=1S/C13H28O4/c1-4-5-8-15-10-11-16-12-13(2)17-9-6-7-14-3/h13H,4-12H2,1-3H3

InChI Key

PXWCUJRVSZCPHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
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	0.17 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	69.3 m³·mol⁻¹	ChemAxon
Polarizability	30.91 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-017j-9700000000-259d618228fd6634e63d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4390000000-7251a6b40d987a988399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9310000000-f06bb0577cf09f4c7c53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9100000000-5cc6b5021bf080b1417f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4890000000-d15b7c19f3f9838b4ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ar1-6910000000-8cb2aadf540d5fc0754b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9800000000-30d1d392a210a641ddc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0592-9420000000-52a0edb49485d39a30c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi1-9200000000-90a769ccbc27a624237b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6e7b6da03131f990ce05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-9870000000-62f3da226b46f4faf22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06fr-8900000000-b615ccde2b9193f0837f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-9dc82a7614d13df38be7	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

HMDB0032181

FooDB ID

FDB009044

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

21249405

ChEBI ID

169509

PubChem Compound ID

24838540

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE) (CHEM004907)

Structure for CHEM004907: ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE)