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Product No: AB2912

Dehydroacetic Acid, 98%

Name: Dehydroacetic Acid
Brand: Chempure

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CAS Number

520-45-6

Molecular Weight

168.15

Formula

C8H8O4

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IUPAC name	3-acetyl-6-methylpyran-2,4-dione
canonical smiles	CC1=CC(=O)C(C(=O)O1)C(=O)C
inchi	InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
inchi key	PGRHXDWITVMQBC-UHFFFAOYSA-N
molecular formula	C8H8O4
synonyms	DEHYDROACETIC ACID 520-45-6 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione Methylacetopyronone Biocide 470F
Compound Description	Dehydroacetic acid is 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. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.

Computed Properties

Molecular Weight:	168.15 g/mol
XLogP3:	0.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	1
Exact Mass:	168.04225873 g/mol
Monoisotopic Mass:	168.04225873 g/mol
Topological Polar Surface Area:	60.4 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	287
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Dehydroacetic acid

2-Methoxybenzaldehyde

N-Bromosuccinimide

N-Methylsuccinimide

1,2,3-Trimethoxybenzene

N-Chlorosuccinimide

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one

2-Methylcyclohexane-1,3-dione

2'-Methoxyacetophenone

N-Methylmaleimide

3,4,5-Trimethoxytoluene

N-Ethylsuccinimide

N-Acetylcaprolactam

2',4',6'-Trimethoxyacetophenone

2-Acetylcyclopentanone

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Acute toxicity - category 4 Acute toxicity (Oral) - Category 4 Acute Tox. 4 *
precautionary statement codes	P264, P270, P301+P317, P330, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
hazards summary	Monkeys had seizures in feeding studies (TDLo =3300 mg/kg/18D-I). Rats fed 0.3 gm/kg over 34 days had weight loss. No ill effects in rats fed 0.1 gm/kg for over 2 years. An irritant.

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-acetyl-6-methylpyran-2,4-dione
canonical smiles	CC1=CC(=O)C(C(=O)O1)C(=O)C
inchi	InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
inchi key	PGRHXDWITVMQBC-UHFFFAOYSA-N
molecular formula	C8H8O4
synonyms	DEHYDROACETIC ACID 520-45-6 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione Methylacetopyronone Biocide 470F
Compound Description	Dehydroacetic acid is 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. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.

Computed Properties

Molecular Weight:	168.15 g/mol
XLogP3:	0.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	1
Exact Mass:	168.04225873 g/mol
Monoisotopic Mass:	168.04225873 g/mol
Topological Polar Surface Area:	60.4 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	287
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Dehydroacetic acid

2-Methoxybenzaldehyde

N-Bromosuccinimide

N-Methylsuccinimide

1,2,3-Trimethoxybenzene

N-Chlorosuccinimide

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one

2-Methylcyclohexane-1,3-dione

2'-Methoxyacetophenone

N-Methylmaleimide

3,4,5-Trimethoxytoluene

N-Ethylsuccinimide

N-Acetylcaprolactam

2',4',6'-Trimethoxyacetophenone

2-Acetylcyclopentanone

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Acute toxicity - category 4 Acute toxicity (Oral) - Category 4 Acute Tox. 4 *
precautionary statement codes	P264, P270, P301+P317, P330, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
hazards summary	Monkeys had seizures in feeding studies (TDLo =3300 mg/kg/18D-I). Rats fed 0.3 gm/kg over 34 days had weight loss. No ill effects in rats fed 0.1 gm/kg for over 2 years. An irritant.

Product No: AB2912

Dehydroacetic Acid, 98%

Product No: AB2912

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AB2912

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?