ContaminantDB: Methyl cellusolve

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:53 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002842

Identification

Common Name

Methyl cellusolve

Class

Small Molecule

Description

Methyl cellosolve, is a clear and colorless liquid at room temperature mainly used as a solvent. It is used for many purposes including varnishes, dyes, resins, printing, finishing textile, and semiconductor manufacturing. It is a central nervous system toxicant and has been shown to damage the lungs and kidneys in animal testing.

Contaminant Sources

Clean Air Act Chemicals
ECHA Toxic for reproduction
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Dye
Ether
Industrial/Workplace Toxin
Organic Compound
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-methoxyethane	ChEBI
2-Hydroxyethyl methyl ether	ChEBI
2-Methoxy-1-ethanol	ChEBI
3-Oxa-1-butanol	ChEBI
beta-Methoxyethanol	ChEBI
HOCH2CH2OCH3	ChEBI
Methyl cellosolve	ChEBI
Methyl oxitol	ChEBI
Monomethyl ethylene glycol ether	ChEBI
Methoxy polyethylene glycol	Kegg
Carbowax sentry methoxypolyethylene glycol	Kegg
b-Methoxyethanol	Generator
Β-methoxyethanol	Generator
Methyl cellosolve, potassium salt	MeSH
Ethylene glycol monomethyl ether	MeSH
Methyl cellosolve, calcium salt	MeSH
Methylcellosolve	MeSH
Methyl cellosolve, sodium salt	MeSH

Chemical Formula

C₃H₈O₂

Average Molecular Mass

76.094 g/mol

Monoisotopic Mass

76.052 g/mol

CAS Registry Number

9004-74-4

IUPAC Name

2-methoxyethan-1-ol

Traditional Name

2-methoxyethanol

SMILES

COCCO

InChI Identifier

InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

InChI Key

XNWFRZJHXBZDAG-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

hydroxyether (CHEBI:46790 )
a small molecule (2-METHOXYETHANOL )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Biological Roles

Not Available

Chemical Roles

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-85°C
Boiling Point	124-125°C
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	812 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-0.57	ChemAxon
logS	1.03	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	2	ChemAxon
Refractivity	19.3 m³·mol⁻¹	ChemAxon
Polarizability	8.22 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)	splash10-0002-9000000000-495c5616b4ef88db7696	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-035b00a76e821ab09259	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ff9aecff13c337356d4e	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-9000000000-978bfd3de8a59f346a55	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-c4b6a2c21c020db017bf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-2b6571e862868ccb3d6f	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	splash10-004i-9000000000-b3bd38cc255aea246bc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-1ad8648a20b91b7c80f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5a-9000000000-109e5bf695759a55821d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-c30f21691f527580e66c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-86b4c035e8c433a00e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9000000000-d37c6b17bba5ad7ccdcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-ad485398aca9e187ffcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-18200487255a855c5878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-047d513df626d93d1ecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-994e01c987d8bbbaeaae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-a4deece5af55b1bf6bd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-ec2b7e4fba3084062ed0	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
1D NMR	1H NMR Spectrum	Not Available	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02806

HMDB ID

HMDB0245203

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

2-METHOXYETHANOL

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

2-Methoxyethanol

Chemspider ID

7728

ChEBI ID

46790

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

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11354470

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24399739

Methyl cellusolve (CHEM002842)

Structure for CHEM002842: Methyl cellusolve