ContaminantDB: ETHYLENE GLYCOL MONOBUTYL ETHER

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:06 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005588

Identification

Common Name

ETHYLENE GLYCOL MONOBUTYL ETHER

Class

Small Molecule

Description

A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyethyl N-butyl ether	ChEBI
3-Oxa-1-heptanol	ChEBI
BuOCH2ch2oh	ChEBI
Butoxyethanol	ChEBI
Butyl cellosolve	ChEBI
Butyl glycol	ChEBI
Butyl oxitol	ChEBI
Ethylene glycol butyl ether	ChEBI
Ethylene glycol mono-N-butyl ether	ChEBI
Ethylene glycol monobutyl ether	ChEBI
Glycol butyl ether	ChEBI
N-Butoxyethanol	ChEBI
O-Butyl ethylene glycol	ChEBI
2-Butossi-etanolo	HMDB
2-Butoxy ethanol	HMDB
2-BUTOXY ethanol (ethylene glycol monobutyl ether)	HMDB
2-Butoxy-1-ethanol	HMDB
2-Butoxy-aethanol	HMDB
2-Butoxy-ethanol	HMDB
2-Butoxyethan-1-ol	HMDB
2-Butoxyethanol (butyl cellosolve)	HMDB
2-Butoxyethanol (ethylene glycol monobutyl ether)	HMDB
2-N-Butoxy-1-ethanol	HMDB
2-N-Butoxyethanol	HMDB
beta-Butoxyethanol	HMDB
BUCS	HMDB
Butoksyetylowy alkohol	HMDB
Butyglycol	HMDB
Butyl 2-hydroxyethyl ether	HMDB
Butyl cellu-sol	HMDB
Butyl icinol	HMDB
Butyl monoether glycol	HMDB
Butylcellosolve	HMDB
Butylcelosolv	HMDB
Butylglycol	HMDB
Butyloxitol	HMDB
Chimec NR	HMDB
Dowanol eb	HMDB
Eb solvent	HMDB
EGBE	HMDB
Egmbe	HMDB
Ek tasolve eb solvent	HMDB
Ektasolve eb	HMDB
Ektasolve eb solvent	HMDB
Eter monobutilico del etilenglicol	HMDB
Ether alcohol	HMDB
Ether monobutylique de l'ethyleneglycol	HMDB
Ethylene glycol mono butyl ether	HMDB
Ethylene glycol monobutyl ether (egbe)(2-butoxyet)	HMDB
Ethylene glycol N-butyl ether	HMDB
Ethylene glycol, monobutyl ether	HMDB
Ethyleneglycol monobutyl ether	HMDB
g Lycol ether eb	HMDB
Gafcol eb	HMDB
Glycol ether eb	HMDB
Glycol ether eb acetate	HMDB
Glycol monobutyl ether	HMDB
Jeffersol eb	HMDB
Minex BDH	HMDB
Monobutyl ether OF ethylene glycol	HMDB
Monobutyl ethylene glycol ether	HMDB
Monobutyl glycol ether	HMDB
N-Butoxyethanol sodium salt	HMDB
N-Butyl cellosolve	HMDB
Poly-solv eb	HMDB

Chemical Formula

C₆H₁₄O₂

Average Molecular Mass

118.174 g/mol

Monoisotopic Mass

118.099 g/mol

CAS Registry Number

111-76-2

IUPAC Name

2-butoxyethan-1-ol

Traditional Name

butoxyethanol

SMILES

CCCCOCCO

InChI Identifier

InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

InChI Key

POAOYUHQDCAZBD-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

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ether (CHEBI:63921 )
primary alcohol (CHEBI:63921 )

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	76.5 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.76	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	33.18 m³·mol⁻¹	ChemAxon
Polarizability	14.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-b90ed32396f13e81b974	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-cce152f1d2586d1d2b15	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-5b26a54363815eed68aa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-b90ed32396f13e81b974	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014i-0900000000-cce152f1d2586d1d2b15	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-5b26a54363815eed68aa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-055e-9000000000-4bc4c78979feb7a936fd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g70-9400000000-b1cfb4a2c8a4a3cd0444	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-06r2-9100000000-9ca55ec0519f43dd019d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-06r2-9000000000-857dde35ae681bda3d78	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-052b-9000000000-acfb670e155b8a68b222	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-052b-9000000000-0df2eaac5c037254ca71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-ae23aebac426b1197643	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-b330ce860102fa3dad94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0002-9000000000-96294c5d422b9ed294d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0002-9000000000-8f85841d89776b712641	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0005-9000000000-27894f73f5639e7aca3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0002-9000000000-519af6bd841092769c10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0005-9000000000-e9b3c41bd7491284a99b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0005-9000000000-f9118f238deda1ca2d0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0005-9000000000-0a0d39e0f11d58fcdd39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-000e-9000000000-01750c846375d7a2fd9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-000m-9000000000-8882e145f0e838ca056e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3900000000-7e5510dd6a2109cef737	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9300000000-243c5694676c56febada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-599a38b76a51e584e4fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-6ab24f579d778a4b37ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9400000000-546a6675ceaed44aa642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-178f016dcc4e654a65c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-89ce4eae9d67a431b7cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0600-9200000000-b5f9f7dbea4d41cbd8dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-7fefeb01f6629d79f190	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-ef6d91db183f65996c39	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum