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6-Methylcoumarin(CAS No. 92-48-8)

6-Methylcoumarin C10H8O2 (cas 92-48-8) Molecular Structure

92-48-8 Structure

Identification and Related Records

【Name】
6-Methylcoumarin
【CAS Registry number】
92-48-8
【EINECS(EC#)】
202-158-8
【Molecular Formula】
C10H8O2 (Products with the same molecular formula)
【Molecular Weight】
160.17
【Inchi】
InChI=1/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
【InChIKey】
FXFYOPQLGGEACP-UHFFFAOYSA-N
【MOL File】
92-48-8.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.2 g/cm3
【Melting Point】
73-76℃
【Boiling Point】
303℃ (725 mmHg)
【Flash Point】
303°C/725mm
【Water】
Insoluble
【Solubilities】
Insoluble
【Color/Form】
White, crystalline solid
White needles from benzene
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MASS: 5699 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 20151 (Sadtler Research Laboratories IR prism collection)
UV: 6723 (Sadtler Research Laboratories spectral collection)
1H: 2246(Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:160.16932 [g/mol]
Molecular Formula:C10H8O2
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:160.05243
MonoIsotopic Mass:160.05243
Topological Polar Surface Area:26.3
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
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22;R42/43
【Safety Statements 】
S22;S36/37;S45
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

By heating 6-methyl coumarin-3-carboxylic acid to 300-340 deg C; by condensation of p-cresoldisulfonic acid with fumaric acid in the presence of H2SO4; by condensation of p-homosalicylic aldehyde with malonic acid in the presence of aniline, followed by heating to form the lactone; from salicylaldehyde with propionic anhydride and sodium propionate.
【Usage】
Perfumes, flavoring.

Supplier Location

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Business Type:Distributor/Wholesaler
Telephone:86-21-61124658
Nanjing Bangnuo Biotechnology Co., Ltd.
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