ContaminantDB: 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:53:44 UTC

Update Date

2016-11-09 01:23:05 UTC

Accession Number

CHEM044225

Identification

Common Name

2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NP-40	MeSH
Triton X-114	MeSH
Igepal ca 720	MeSH
Nonidet P-40	MeSH
Igepal ca-630	MeSH
Igepal ca-720	MeSH
Non-idet P-40	MeSH
Nonidet P-40, potassium salt	MeSH
TX-144 Surfactant	MeSH

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Mass

294.429 g/mol

Monoisotopic Mass

294.219 g/mol

CAS Registry Number

2315-61-9

IUPAC Name

2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol

Traditional Name

2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanol

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCO)C=C1

InChI Identifier

InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3

InChI Key

LBCZOTMMGHGTPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.012 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.75 m³·mol⁻¹	ChemAxon
Polarizability	35.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-00di-4290000000-02ecbe9a990599ca8f7f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1190000000-f34c6db03fb98677f827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007a-9370000000-02e96147760028c704cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ya-8930000000-57f2fcbde7a51cfd1210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-c3d0032f5602d2896a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-48774ebeeb7d65b6d2ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-3970000000-ca037379a55ec109bef8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3590000000-3f4da40ad08c5fcdb295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9610000000-b3ebd4329d7123de688c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-5910000000-c1da344da73a48c72595	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-8d24bb705076277503ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5290000000-b4f064861d1a39305e50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-7cc4792bf62c5d197287	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

HMDB0245640

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

23161

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol (CHEM044225)

Structure for CHEM044225: 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol