3,4-dihydro-2H-1-benzopyran-2-one

• ChemBase ID: 103580
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: O=C1CCc2c(O1)cccc2
• Canonical SMILES: O=C1CCc2c(O1)cccc2
• InChI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
• InChIKey: VMUXSMXIQBNMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: 3,4-dihydrocoumarin; dihydrocoumarin
• Synonyms: DIHYDROCOUMARIN; MELILOTIN; BENZODIHYDROPYRONE; Dihydrocoumarin; 3,4-Dihydro-1-benzopyran-2-one; Benzodihydropyrone; Hydrocoumarin; DIHYDROCOUMARIN; chroman-2-one; 1,2-苯并二氢吡喃酮; 二氢香豆素; 苯并二氢吡喃酮; 氢化肉桂酸内酯; 二氢香豆素

Database IDs

• CAS Number: 119-84-6
• EC Number: 204-354-9
• MDL Number: MFCD00006881
• Beilstein Number: 4584
• PubChem SID: 162090983; 24893333; 24901036
• PubChem CID: 660
• FEMA ID: 2381
• Council of Europe Number: 535
• Flavis Number: 13.009

CALCULATED PROPERTIES

• Log P: 1.8861694
• Molar Refractivity: 40.4553 cm^3
• Polarizability: 15.863071 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8861694
• LogD (pH = 7.4): 1.8861694

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.); 24-25°C
• Boiling Point: 272 °C(lit.); 272°C
• Flash Point: 113 °C; 130°C(266°F); 235.4 °F
• Density: 1.169; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.556(lit.)
• Organoleptic: almond; coconut; creamy; herbaceous; sweet; vanilla; nutty; tobacco

Safety Information

• Storage Condition: 0°C
• RTECS: MW5775000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥99%; 98%; 99%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H8O2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05201742

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152277

Purity: ~99%

Sigma Aldrich - W238104

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Sweet clover and deertongue.
Packaging
1 kg in glass bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum

Sigma Aldrich - D104809

Packaging
5, 100, 500 g in glass bottle