6-methyl-2H-chromen-2-one

• ChemBase ID: 70019
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: o1c(=O)ccc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
• InChIKey: FXFYOPQLGGEACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-methylchromen-2-one
• Synonyms: 6-Methylcoumarin; 6-Methylcoumarin; 6-methyl-2H-chromen-2-one; 6-甲基香豆素

Database IDs

• CAS Number: 92-48-8
• EC Number: 202-158-8
• MDL Number: MFCD00006875
• Beilstein Number: 4222
• PubChem SID: 162035744; 24896858; 24901267
• PubChem CID: 7092
• FEMA ID: 2699
• Council of Europe Number: 579
• Flavis Number: 13.012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.296781
• LogD (pH = 7.4): 2.296781
• Log P: 2.296781
• Molar Refractivity: 46.5898 cm^3
• Polarizability: 17.459162 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73°C; 73-76 °C(lit.); 74-77°C
• Boiling Point: 303 °C/725 mmHg(lit.); 303°C/725mm
• Organoleptic: anise; coconut; creamy; herbaceous; vanilla; balsamic

Safety Information

• Storage Warning: IRRITANT
• RTECS: GN7792000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-42/43; R:22-36/37/38
• Safety Statements: 22-36/37-45; 26-36/37; S:25-26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%; 97%; 98%; 99%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C10H8O2

DETAILS

MP Biomedicals - 05208484

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W269905

Biochem/physiol Actions
Taste at 5 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum

Sigma Aldrich - M36203

Packaging
5 g in glass bottle