ChemFOnt: Showing chemical card for 6-Acetyl-2,2-dimethyl-2H-1-benzopyran (CFc000012022)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:58 UTC

Chemfont ID

CFc000012022

Molecule Identification

Common Name

6-Acetyl-2,2-dimethyl-2H-1-benzopyran

Definition

6-Acetyl-2,2-dimethyl-2H-1-benzopyran is found in fats and oils. 6-Acetyl-2,2-dimethyl-2H-1-benzopyran is a constituent of Helianthus annuus (sunflower)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9ci	HMDB
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanone	HMDB
1-(2,2-Dimethylchromen-6-yl)ethan-1-one	HMDB
6-Acetyl-2,2-dimethyl-3-chromene	HMDB
Demethoxyencecalin	HMDB
Desmethoxyencecalin	HMDB

Chemical Formula

C₁₃H₁₄O₂

Average Molecular Weight

202.2491

Monoisotopic Molecular Weight

202.099379692

IUPAC Name

1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

Traditional Name

1-(2,2-dimethylchromen-6-yl)ethanone

CAS Registry Number

19013-07-1

SMILES

CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1

InChI Identifier

InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

InChI Key

ZAJTXVHECZCXLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Acetophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030816)
Cell membrane (HMDB: HMDB0030816)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030816)

Source

Endogenous

Endogenous (HMDB: HMDB0030816)

Plant

Plant (HMDB: HMDB0030816)

Exogenous

Food

Food (HMDB: HMDB0030816)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030816)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.24	ChemAxon
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	1	ChemAxon
Refractivity	60.85 m³·mol⁻¹	ChemAxon
Polarizability	22.56 Å³	ChemAxon
Number of Rings	2	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

HMDB0030816

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002772

KNApSAcK ID

C00023229

Chemspider ID

154177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177040

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Acetyl-2,2-dimethyl-2H-1-benzopyran (CFc000012022)

MOL for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D MOL for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D SDF for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D-SDF for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

PDB for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D PDB for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

SMILES for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

INCHI for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

Structure for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D Structure for CFc000012022 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)