ContaminantDB: 2-Ethylhexyl acetate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:02:33 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017226

Identification

Common Name

2-Ethylhexyl acetate

Class

Small Molecule

Description

An acetate ester that is hexyl acetate substituted by an ethyl group at position 2.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethyl-1-hexanol acetate	ChEBI
2-Ethylhexanyl acetate	ChEBI
2-Ethylhexyl ethanoate	ChEBI
2-Ethyl-1-hexanol acetic acid	Generator
2-Ethylhexanyl acetic acid	Generator
2-Ethylhexyl ethanoic acid	Generator
2-Ethylhexyl acetic acid	Generator
2-Ethyl-hexylacetate	MeSH

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Mass

172.268 g/mol

Monoisotopic Mass

172.146 g/mol

CAS Registry Number

103-09-3

IUPAC Name

2-ethylhexyl acetate

Traditional Name

2-ethylhexylacetate

SMILES

CCCCC(CC)COC(C)=O

InChI Identifier

InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3

InChI Key

WOYWLLHHWAMFCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:87392 )

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	0.058 g/L	ALOGPS
logP	4.06	ALOGPS
logP	2.95	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	21.2 Å³	ChemAxon
Number of Rings	0	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-6e51d4eab674ef388f31	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-27a87134740ded1dc819	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-9000000000-5fb8b496797aab2351b2	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-03k9-0900000000-cce9616b95d1169e7ffb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-dec4956ee2597328aa0d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9200000000-45bc74441d4285094559	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-1900000000-9a446e6e2af5bff89555	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-760b5196e51803aad5ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a514dfe6b39921100703	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3900000000-8b822043ac8a2866d438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9700000000-4524579fac2f86806a48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-8417ecec91ecc15a049d	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

HMDB0061987

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

Not Available

ChEBI ID

87392

PubChem Compound ID

7635

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-Ethylhexyl acetate (CHEM017226)

Structure for CHEM017226: 2-Ethylhexyl acetate