ChemicalBook CAS DataBase List 92-48-8

92-48-8

Name	6-Methylcoumarin
CAS	92-48-8
EINECS(EC#)	202-158-8
Molecular Formula	C10H8O2
MDL Number	MFCD00006875
Molecular Weight	160.17
MOL File	92-48-8.mol

Synonyms

2H-1-BENZOPYRAN-2-ONE, 6-METHYL- 6-METHYL-2H-CHROMEN-2-ONE 6-METHYLBENZOPYRONE 6-METHYL-CIS-O-COUMARINIC LACTONE 6-METHYLCOUMARIN 6-METHYLCOUMARINIC ANHYDRIDE 6-METHYLCUMARIN FEMA 2699 METHYL COUMARIN METHYLCOUMARIN, 6- 6-MC 6-Methyl-1,2-benzopyrone 6-methyl-2h-1-benzopyran-2-on 6-methyl-2H-1-Benzopyran-2-one 6-Methyl-2-oxo-2H-benzopyran 6-Methyl-2-oxochronene 6-Methyl-chromen-2-one 6-methyl-coumari cocodescol Coumarin, 6-methyl-

Chemical Properties

Appearance	WHITE TO ALMOST WHITE CRYSTALLINE POWDER
Melting point	73-76 °C (lit.)
Boiling point	303 °C/725 mmHg (lit.)
density	1.0924 (rough estimate)
FEMA	2699
refractive index	1.5300 (estimate)
Fp	303°C/725mm
storage temp.	Sealed in dry,Room Temperature
solubility	DMSO : ≥ 125 mg/mL (780.42 mM)
form	powder to crystal
color	White to Almost white
Odor	at 1.00 % in dipropylene glycol. coconut creamy powdery coumarinic tonka cinnamyl vanilla floral earthy
biological source	synthetic
Odor Type	coconut
JECFA Number	1172
BRN	4222
Major Application	flavors and fragrances
Cosmetics Ingredients Functions	PERFUMING FRAGRANCE
InChI	1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKey	FXFYOPQLGGEACP-UHFFFAOYSA-N
SMILES	Cc1ccc2OC(=O)C=Cc2c1
LogP	1.85
Uses	Perfumes, flavoring. less more
CAS DataBase Reference	92-48-8(CAS DataBase Reference)
NIST Chemistry Reference	2H-1-Benzopyran-2-one, 6-methyl-(92-48-8)
EPA Substance Registry System	92-48-8(EPA Substance)

Safety Data

Symbol(GHS)	GHS07,GHS08
Signal word	Danger
Hazard statements	H302-H317-H334
Precautionary statements	P280-P301+P312+P330-P302+P352
Hazard Codes	Xn
Risk Statements	R22:Harmful if swallowed. R42/43:May cause sensitization by inhalation and skin contact . less more
Safety Statements	S22:Do not breathe dust . S36/37:Wear suitable protective clothing and gloves . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . less more
WGK Germany	3
RTECS	GN7792000
TSCA	Yes
HS Code	29321900
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Oral Resp. Sens. 1 Skin Sens. 1
Safety Profile	Poison by subcutaneous route. Moderately toxic by ingestion. A skin irritant. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. less more
Hazardous Substances Data	92-48-8(Hazardous Substances Data)
Toxicity	The acute oral LD₅₀ value in rats was reported to be 1.68 g/kg (1.43-1.93 g/kg) (Moreno, 1973). The acute dermal LD₅₀ value in rabbits exceeded 5 g/kg (Moreno, 1973). less more

Raw materials And Preparation Products

Hazard Information

General Description

White crystals with a flavor of vanilla. Insoluble in water.

Reactivity Profile

Ketones, such as 6-METHYLCOUMARIN(92-48-8), are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Air & Water Reactions

Insoluble in water.

Fire Hazard

This chemical is combustible.

Description

6-Methylcoumarin has a somewhat dry, herbaceous (tonka-like) odor. It is also characterized as a delicate fig or date sweetness. It has an almost bitter taste above 50 ppm, turning sweet and vanillalike at lower levels. 6-Methylcoumarin may be prepared by heating 6-methyl coumarin-3-carboxylic acid to 300 - 340°C; by condensation of p-cresol-disulfonic acid with fumaric acid in the presence of H2S04; by condensation of p-homosalicyclic aldehyde with malonic acid in the presence of aniline, followed by heating to form the lactone; from salicylaldehyde with propionic anhydride and sodium propionate.

Chemical Properties

6-Methylcoumarin has a somewhat coconut-like odor. The odor is also characterized as having a delicate fig or date sweetness. It has an almost bitter taste above 50 ppm, turning sweet and vanilla-like at lower levels.

Chemical Properties

WHITE TO ALMOST WHITE CRYSTALLINE POWDER

Occurrence

Has apparently not been reported to occur in nature

Definition

ChEBI: A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group.

Preparation

By heating 6-methyl coumarin-3-carboxylic acid to 300 to 340°C; by condensation of p-cresol-disulfonic acid with fumaric acid in the presence of H2SO4; by condensation of p-homosalicyclic aldehyde with malonic acid in the presence of aniline, followed by heating for the lactone; from salicylaldehyde with propionic acid anhydride and sodium propionate.

Aroma threshold values

Aroma characteristics at 1.0%: sweet vanilla cake, creamy, coconut, coumarin-like and powdery, with herbaceous hay and tonka-like nuances.

Taste threshold values

Taste characteristics at 5 ppm: coconut, sweet vanilla, dairy creamy, hay-like with anisic and coumarin nuances.

Synthesis Reference(s)

Tetrahedron, 62, p. 6918, 2006 DOI: 10.1016/j.tet.2006.04.080

Biochem/physiol Actions

Taste at 5 ppm

Material Safety Data Sheet(MSDS)

Spectrum Detail

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