ContaminantDB: Ethanol, 2-(dodecyloxy)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:55:02 UTC

Update Date

2016-11-09 01:14:34 UTC

Accession Number

CHEM012412

Identification

Common Name

Ethanol, 2-(dodecyloxy)-

Class

Small Molecule

Description

A hydroxyether that is ethylene glycol substituted on one of the oxygens by a dodecyl group.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyethyl lauryl ether	ChEBI
Ethylene glycol mono-N-dodecyl ether	ChEBI
Ethylene glycol monolauryl ether	ChEBI
Lauryl ethoxylate	ChEBI
Lauryl monoethoxylate	ChEBI
Asclera	Kegg
Aethoxysklerol	Kegg
Varithena	Kegg
Lauryl ethoxylic acid	Generator
Lauryl monoethoxylic acid	Generator
Brij-30	HMDB
Ether, polyoxyethylene lauryl	HMDB
Ether, polyoxyethylene-4-dodecyl	HMDB
Laureth	HMDB
Lauryl ether, tetraethyleneglycol	HMDB
Monododecyl ether, nonaethyleneglycol	HMDB
Monoether, dodecyl ethyleneglycol	HMDB
Nonaethyleneglycol monododecyl ethers	HMDB
Polidocanols	HMDB
Lubrol-PX	HMDB
Polyethylene glycol-7-lauryl ether	HMDB
Tetraethylene glycol dodecyl ether	HMDB
Brij30	HMDB
Dodecyl ethyleneglycol monoethers	HMDB
Ether, polyethylene glycol-7-lauryl	HMDB
Ether, polyoxyethylene 9-lauryl	HMDB
Laureth 1	HMDB
Laureth 7	HMDB
Laureths	HMDB
Lubrol PX	HMDB
Polyethylene glycol-7-lauryl ethers	HMDB
Polyoxyethylene 4 dodecyl ether	HMDB
Polyoxyethylene 9 lauryl ether	HMDB
Polyoxyethylene 9-lauryl ethers	HMDB
Polyoxyethylenedodecyl ethers	HMDB
alpha-Dodecyl-omega-hydroxypoly(oxy-1,2Ethanediyl)	HMDB
Atossisclerol	HMDB
Atoxysclerol	HMDB
Ethoxysclerol	HMDB
Laureth-1	HMDB
Laureth-4	HMDB
Lauromacrogol	HMDB
Polyoxyethylene 9-lauryl ether	HMDB
Polyoxyethylene-4-dodecyl ether	HMDB
Brij 30	HMDB
Ether, tetraethyleneglycol lauryl	HMDB
Laureth 4	HMDB
Polyethylene glycol 7 lauryl ether	HMDB
Polyoxyethylene lauryl ethers	HMDB
Tetraethyleneglycol lauryl ethers	HMDB
Aethoxysclerol	HMDB
Aetoxisclerol	HMDB
Laureth 9	HMDB
Laureth-9	HMDB
Lauromacrogol 400	HMDB
Lauromacrogols	HMDB
Lubrol 12a9	HMDB
Nonaethylene glycol monododecyl ether	HMDB
Nonaethyleneglycol monododecyl ether	HMDB
Polidocanol	HMDB
Polyethylene glycol monododecyl ether	HMDB
Polyoxyethylene lauryl ether	HMDB
Polyoxyethylenedodecyl ether	HMDB
Tetraethyleneglycol lauryl ether	HMDB
Ether, nonaethyleneglycol monododecyl	HMDB
Ethyleneglycol monoether, dodecyl	HMDB
Dodecyl ethyleneglycol monoether	HMDB
Hydroxypolyethoxydodecane	HMDB
Laureth-7	HMDB
Polyoxyethylene(4) lauryl ether	HMDB
Thesit	HMDB

Chemical Formula

C₁₄H₃₀O₂

Average Molecular Mass

230.387 g/mol

Monoisotopic Mass

230.225 g/mol

CAS Registry Number

4536-30-5

IUPAC Name

2-(dodecyloxy)ethan-1-ol

Traditional Name

laureth 4

SMILES

CCCCCCCCCCCCOCCO

InChI Identifier

InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

InChI Key

SFNALCNOMXIBKG-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

primary alcohol (CHEBI:78770 )
hydroxyether (CHEBI:78770 )

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	0.0019 g/L	ALOGPS
logP	5.15	ALOGPS
logP	4.31	ChemAxon
logS	-5.1	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	13	ChemAxon
Refractivity	69.99 m³·mol⁻¹	ChemAxon
Polarizability	31.24 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	splash10-000t-9500000000-89f3dd7323b7e68d7bd0	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	splash10-001i-1390000000-9f0d54411868c45e3401	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-6930000000-c365fb9b89e7f44d1aa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mp-9300000000-ac7bb5c4060ae0caa1c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1190000000-886bf55c3c6a26580745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-7590000000-c2c667b428e31195a113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9300000000-e6ef6704a2c4171c6908	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-9150000000-8db0defa84283c2e9eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-171be94081356db3eb10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9000000000-d04fd2aacb1a9e0a40a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvr-9350000000-c635e287155a5cbaf33b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-9040000000-9d7fcfe9066c007d5f0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-2880a67b0a116dd28688	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

HMDB0244942

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

23140

ChEBI ID

78770

PubChem Compound ID

24750

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Ethanol, 2-(dodecyloxy)- (CHEM012412)

Structure for CHEM012412: Ethanol, 2-(dodecyloxy)-