ChemFOnt: Showing chemical card for 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone (CFc000013701)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:09 UTC

Chemfont ID

CFc000013701

Molecule Identification

Common Name

1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone

Definition

1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone is found in root vegetables. 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone is a constituent of Polymnia sonchifolia (yacon)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Hydroxy-3'-isovalerylacetophenone	HMDB
4-Hydroxy-3-isovalerylacetophenone	HMDB

Chemical Formula

C₁₃H₁₆O₃

Average Molecular Weight

220.2643

Monoisotopic Molecular Weight

220.109944378

IUPAC Name

1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

Traditional Name

1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one

CAS Registry Number

62458-64-4

SMILES

CC(C)CC(=O)C1=C(O)C=CC(=C1)C(C)=O

InChI Identifier

InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3

InChI Key

SXPHHWILAWXFLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Acetophenone
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032589)
Cell membrane (HMDB: HMDB0032589)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032589)

Source

Endogenous

Endogenous (HMDB: HMDB0032589)

Plant

Plant (HMDB: HMDB0032589)

Exogenous

Food

Food (HMDB: HMDB0032589)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0032589)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.87	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.62 m³·mol⁻¹	ChemAxon
Polarizability	23.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032589

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010526

KNApSAcK ID

C00022704

Chemspider ID

26771417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13308867

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone (CFc000013701)

MOL for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

3D MOL for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

3D SDF for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

3D-SDF for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

PDB for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

3D PDB for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

SMILES for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

INCHI for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

Structure for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)

3D Structure for CFc000013701 (1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone)