7-methoxycoumarin
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IUPAC name :7-methoxychromen-2-one
InChI :InChI=1/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
InChIKey :LIIALPBMIOVAHH-UHFFFAOYAW
SMILES :COC1=CC2=C(C=C1)C=CC(=O)O2
cas number :531-59-9
(EINECS) number :208-513-3
beilstein number :0141728
molar refractivity :46.44 ± 0.3 cm3
parachor :364.2 ± 6.0 cm3
index of refraction :1.572 ± 0.02
surface tension :44.4 ± 3.0 dyne/cm
density :1.248 ± 0.06 g/cm3
polarizability :18.41 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 176.1687200
formula :C10 H8 O3
 
 
export tariff code :2932.29.6000
fda reg :unspecified
Suppliers :
Penta :7-methoxycoumarin
Sigma-Aldrich-SAFC :7-Methoxycoumarin
≥98%
organoleptics :
odor type :balsamic
odor strength :medium
odor description :
at 100.00 %.  		balsam sweet
properties :
appearence :white to pale yellow powder
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 117.00 to 121.00 °C. @ 760.00 mm Hg
boiling point : 334.00 to 335.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 1.59
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Oral-Rat    4300.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Guineapig  >5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
IFRA critical Effect :Photoallergy
recommendation for 7-methoxycoumarin usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : 7-Methoxycoumarin )
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 7-methoxychromen-2-one
(EINECS) number :208-513-3
RTECS :DJ3100380 for 531-59-9
chemidplus :000531599
EPA Substance Registry Services :531-59-9
dtp/nci :404559
references :
 7-methoxychromen-2-one
NIST Chemistry WebBook :2954294916
pubchem :154052
Cosmetics :
Cosmetic uses : not used anymore
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 herniarin
 herniarine
7-methoxy-2H-1-benzopyran-2-one
7-methoxychromen-2-one
 methyl umbelliferone
soluble in :
 alcohol
 water, 133 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 tonka
natural occurrence in :
chamomile
data pagethyme oil spain @ 0.99%



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