ChemFOnt: Showing chemical card for (2S)-2-Ethylhexyl acetate (CFc000042221)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:37 UTC

Chemfont ID

CFc000042221

Molecule Identification

Common Name

(2S)-2-Ethylhexyl acetate

Definition

(2S)-2-Ethylhexyl acetate belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Ethylhexyl acetic acid	Generator

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

(2S)-2-ethylhexyl acetate

Traditional Name

(2S)-2-ethylhexyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@](CC)(CCCC)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/t10-/m0/s1

InChI Key

WOYWLLHHWAMFCB-JTQLQIEISA-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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061805)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10654786

PDB ID

Not Available

ChEBI ID

88553

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Ethylhexyl acetate (CFc000042221)

MOL for CFc000042221 ((2S)-2-Ethylhexyl acetate)

3D MOL for CFc000042221 ((2S)-2-Ethylhexyl acetate)

3D SDF for CFc000042221 ((2S)-2-Ethylhexyl acetate)

3D-SDF for CFc000042221 ((2S)-2-Ethylhexyl acetate)

PDB for CFc000042221 ((2S)-2-Ethylhexyl acetate)

3D PDB for CFc000042221 ((2S)-2-Ethylhexyl acetate)

SMILES for CFc000042221 ((2S)-2-Ethylhexyl acetate)

INCHI for CFc000042221 ((2S)-2-Ethylhexyl acetate)

Structure for CFc000042221 ((2S)-2-Ethylhexyl acetate)

3D Structure for CFc000042221 ((2S)-2-Ethylhexyl acetate)