|
gptkbp:instanceOf
|
gptkb:chemical_compound
lactone
aromatic organic compound
|
|
gptkbp:appearance
|
colorless crystals
|
|
gptkbp:aroma
|
sweet, vanilla-like
|
|
gptkbp:banned_as_food_additive_in
|
gptkb:United_States
|
|
gptkbp:boilingPoint
|
291°C
|
|
gptkbp:CASNumber
|
91-64-5
|
|
gptkbp:category
|
flavoring agent
fragrance ingredient
benzopyrone
|
|
gptkbp:chemicalFormula
|
C9H6O2
|
|
gptkbp:density
|
0.935 g/cm³
|
|
gptkbp:discoveredBy
|
gptkb:August_Vogel
1820
|
|
gptkbp:flashPoint
|
162°C
|
|
gptkbp:foundIn
|
gptkb:sweet_clover
gptkb:cassia_cinnamon
tonka beans
|
|
gptkbp:hasInChIKey
|
InChI=1S/C9H6O2/c10-9-6-4-2-1-3-5-7(6)8(9)11/h1-5H
|
|
gptkbp:hasSMILES
|
O=C1C=CC2=CC=CC=C2O1
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Coumarin
|
|
gptkbp:IUPACName
|
gptkb:2H-chromen-2-one
|
|
gptkbp:KEGGID
|
C06598
|
|
gptkbp:meltingPoint
|
68°C
|
|
gptkbp:MeSH_ID
|
D003406
|
|
gptkbp:metabolism
|
4-hydroxycoumarin
|
|
gptkbp:molecularWeight
|
146.15 g/mol
|
|
gptkbp:nameOrigin
|
from French 'coumarou' (tonka bean)
|
|
gptkbp:predecessor
|
gptkb:warfarin
gptkb:dicoumarol
anticoagulant drugs
|
|
gptkbp:PubChem_CID
|
323
CHEMBL275695
CHEBI:28262
|
|
gptkbp:riskFactor
|
H315 (causes skin irritation)
H319 (causes serious eye irritation)
H335 (may cause respiratory irritation)
H302 (harmful if swallowed)
|
|
gptkbp:solubility
|
slightly soluble
|
|
gptkbp:solubility_in_ethanol
|
soluble
|
|
gptkbp:toxicity
|
hepatotoxic in high doses
|
|
gptkbp:UNII
|
A4VZ22K1WT
|
|
gptkbp:used_in
|
gptkb:perfume_industry
pharmaceuticals
cosmetics
|
|
gptkbp:usedFor
|
gptkb:perfume
flavoring agent
|
|
gptkbp:bfsParent
|
gptkb:Pure_Cinnamon
|
|
gptkbp:bfsLayer
|
6
|