CAS 520-45-6|3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione|dehydroacetic acid|3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione|DEHYDROACETIC ACID|2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid δ-lactone|Dehyd...

General Information

Structure

Molecular Formula

C₈H₈O₄

Molecular Mass

168.14672

Exact Mass

168.04225874

Charge

InChI

InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

InChIKey

PGRHXDWITVMQBC-UHFFFAOYSA-N

Canonic Smiles

CC1=CC(=O)C(C(=O)O1)C(=O)C

Isomeric Smiles

C1(=O)C(C(=O)C=C(O1)C)C(=O)C

Calculated Properties

JChem

LogD (pH = 7.4)

0.23

LogD (pH = 5.5)

0.43

Log P

0.44

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

7.60

Polar Surface Area

60.44

Polarizability

15.44

Molar Refractivity

41.33

LOG S

-1.32

Data Source

Names and Identifiers

IUPAC Traditional name

dehydroacetic acid

Synonyms

3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dioneDEHYDROACETIC ACID2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid δ-lactone3-乙酰基-6-甲基-2,4-吡喃二酮Dehydroacetic acid脱氢乙酸MethylacetopyrononeBiocide 470Fdehydroacetic acid

IUPAC name

3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number

PubChem SID

2485858916203628185337147

PubChem CID

122903

PubMed Citation Links

1896099040306346885696237909202581316728166217

Patent number

AU2004287448US3849579

Agricola Citation

IND87014549

CHEBI ID

CHEBI:137426

Wikipedia Title

Dehydroacetic_acid

MetaboLights Database

ACToR Database

CHEMBL

NMRShiftDB Database

SureChEMBL Database

CompTox Database

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05201168

MP Biomedicals Rare Chemical collection

Sigma Aldrich

689319

Analysis Note
transparence: >63.2%; 420 nm, 10 mm 1g/30 mL MeOH

30740

Packaging
100, 500 g in poly bottle

ChEBI

CHEBI:137426

A pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

dehydroacetic acid

Synonyms

IUPAC name

3-acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number

PubChem SID

2485858916203628185337147

PubChem CID

122903

PubMed Citation Links

1896099040306346885696237909202581316728166217

Patent number

AU2004287448US3849579

Agricola Citation

IND87014549

CHEBI ID

CHEBI:137426

Wikipedia Title

Dehydroacetic_acid

MetaboLights Database

ACToR Database

CHEMBL

NMRShiftDB Database

SureChEMBL Database

CompTox Database

Molecule Details

MP Biomedicals Rare Chemical collection

Sigma Aldrich

689319

Analysis Note
transparence: >63.2%; 420 nm, 10 mm 1g/30 mL MeOH

30740

Packaging
100, 500 g in poly bottle

ChEBI

CHEBI:137426

A pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:70566