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Product No: AB3237

6-Methylcoumarin, 99%

Name: 6-Methylcoumarin
Brand: Chempure

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CAS Number

92-48-8

Molecular Weight

160.17

Formula

C10H8O2

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About this item

IUPAC name	6-methylchromen-2-one
canonical smiles	CC1=CC2=C(C=C1)OC(=O)C=C2
inchi	InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
inchi key	FXFYOPQLGGEACP-UHFFFAOYSA-N
molecular formula	C10H8O2
synonyms	6-Methylcoumarin 92-48-8 6-Methyl-2H-chromen-2-one Toncarine 6-Methyl coumarin
Compound Description	6-methylcoumarin appears as white crystals with a flavor of vanilla. Insoluble in water. 6-methylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.

Computed Properties

Molecular Weight:	160.17 g/mol
XLogP3:	1.8
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	160.052429494 g/mol
Monoisotopic Mass:	160.052429494 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	220
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Naphthalene

2-Mercaptobenzothiazole

Coumarin

Osthol

Hymecromone

Chlorzoxazone

1-Methylnaphthalene

Daphnetin

3,4-Dihydrocoumarin

Esculetin

2-Hydroxyquinoline

Umbelliferone

Scoparone

Scopoletin

Dicyclopentadiene

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Eye Irrit. 2 (95.72%) Acute toxicity - category 4
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (95.72%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	Emergency treatment: Coumarin. After an ingestion of 4 grams of coumarin, a patient developed muscle paralysis but no cardiovascular effects. Causes liver toxicity in rats, but humans are relatively resistant. Not active as an anti-coagulant. Causes seizures at lethal doses in mice. Caused photoallergic contact dermatitis when it was used as a fragrance in sunscreens. When patch tested, the antigen should be applied to the skin for no longer than 30 minutes before UVA exposure because it rapidly becomes inactive. Safe to use as a flavoring agent in food. Harmful by ingestion. A photosensitizer.

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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	6-methylchromen-2-one
canonical smiles	CC1=CC2=C(C=C1)OC(=O)C=C2
inchi	InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
inchi key	FXFYOPQLGGEACP-UHFFFAOYSA-N
molecular formula	C10H8O2
synonyms	6-Methylcoumarin 92-48-8 6-Methyl-2H-chromen-2-one Toncarine 6-Methyl coumarin
Compound Description	6-methylcoumarin appears as white crystals with a flavor of vanilla. Insoluble in water. 6-methylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.

Computed Properties

Molecular Weight:	160.17 g/mol
XLogP3:	1.8
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	160.052429494 g/mol
Monoisotopic Mass:	160.052429494 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	220
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Naphthalene

2-Mercaptobenzothiazole

Coumarin

Osthol

Hymecromone

Chlorzoxazone

1-Methylnaphthalene

Daphnetin

3,4-Dihydrocoumarin

Esculetin

2-Hydroxyquinoline

Umbelliferone

Scoparone

Scopoletin

Dicyclopentadiene

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Eye Irrit. 2 (95.72%) Acute toxicity - category 4
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (95.72%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	Emergency treatment: Coumarin. After an ingestion of 4 grams of coumarin, a patient developed muscle paralysis but no cardiovascular effects. Causes liver toxicity in rats, but humans are relatively resistant. Not active as an anti-coagulant. Causes seizures at lethal doses in mice. Caused photoallergic contact dermatitis when it was used as a fragrance in sunscreens. When patch tested, the antigen should be applied to the skin for no longer than 30 minutes before UVA exposure because it rapidly becomes inactive. Safe to use as a flavoring agent in food. Harmful by ingestion. A photosensitizer.

Product No: AB3237

6-Methylcoumarin, 99%

Product No: AB3237

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: AB3237

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?