ChemFOnt: Showing chemical card for 1-Phenyl-2-hexanone (CFc000075071)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:18 UTC

Chemfont ID

CFc000075071

Molecule Identification

Common Name

1-Phenyl-2-hexanone

Definition

1-phenyl-2-hexanone is classified as a benzene or a Benzene derivative. Benzenes are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-phenyl-2-hexanone is considered to be a practically insoluble (in water) and an extremely weak acidic compound. 1-phenyl-2-hexanone can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzyl butyl ketone	ChEBI
Benzyl N-butyl ketone	ChEBI

Chemical Formula

C₁₂H₁₆O

Average Molecular Weight

176.259

Monoisotopic Molecular Weight

176.120115135

IUPAC Name

1-phenylhexan-2-one

Traditional Name

1-phenylhexan-2-one

CAS Registry Number

Not Available

SMILES

CCCCC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

DYQAZJQDLPPHNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094661)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.74	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.75 m³·mol⁻¹	ChemAxon
Polarizability	20.94 Å³	ChemAxon
Number of Rings	1	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

HMDB0094661

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33191

PDB ID

Not Available

ChEBI ID

145957

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Phenyl-2-hexanone (CFc000075071)

MOL for CFc000075071 (1-Phenyl-2-hexanone)

3D MOL for CFc000075071 (1-Phenyl-2-hexanone)

3D SDF for CFc000075071 (1-Phenyl-2-hexanone)

3D-SDF for CFc000075071 (1-Phenyl-2-hexanone)

PDB for CFc000075071 (1-Phenyl-2-hexanone)

3D PDB for CFc000075071 (1-Phenyl-2-hexanone)

SMILES for CFc000075071 (1-Phenyl-2-hexanone)

INCHI for CFc000075071 (1-Phenyl-2-hexanone)

Structure for CFc000075071 (1-Phenyl-2-hexanone)

3D Structure for CFc000075071 (1-Phenyl-2-hexanone)