ChemFOnt: Showing chemical card for Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)- (CFc000227474)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:34 UTC

Chemfont ID

CFc000227474

Molecule Identification

Common Name

Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-

Definition

63990-57-8 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 63990-57-8.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₇ClO₂

Average Molecular Weight

310.86

Monoisotopic Molecular Weight

310.1699578

IUPAC Name

2-[2,4-bis(pentan-2-yl)phenoxy]acetyl chloride

Traditional Name

2,4-bis(pentan-2-yl)phenoxyacetyl chloride

CAS Registry Number

Not Available

SMILES

CCCC(C)C1=CC(C(C)CCC)=C(OCC(Cl)=O)C=C1

InChI Identifier

InChI=1S/C18H27ClO2/c1-5-7-13(3)15-9-10-17(21-12-18(19)20)16(11-15)14(4)8-6-2/h9-11,13-14H,5-8,12H2,1-4H3

InChI Key

NGNBDVOYPDDBFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Acyl halide
Acyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.3e-05 g/L	ALOGPS
logP	6.4	ALOGPS
logP	6.1	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.25 m³·mol⁻¹	ChemAxon
Polarizability	35.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247939

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

42032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46171

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)- (CFc000227474)

MOL for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

3D MOL for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

3D SDF for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

3D-SDF for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

PDB for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

3D PDB for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

SMILES for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

INCHI for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

Structure for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)

3D Structure for CFc000227474 (Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)-)