angelicin
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IUPAC name :furo[2,3-h]chromen-2-one
InChI :InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
InChIKey :XDROKJSWHURZGO-UHFFFAOYAC
SMILES :C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
cas number :523-50-2
beilstein number :0153970
molar refractivity :49.90 ± 0.3 cm3
parachor :365.7 ± 6.0 cm3
index of refraction :1.667 ± 0.02
surface tension :55.5 ± 3.0 dyne/cm
density :1.389 ± 0.06 g/cm3
polarizability :19.78 ± 0.5 10-24cm3
XlogP : 1.80
XlogP3 : 2.00
molecular weight : 186.1635400 (IUPAC)
formula :C11 H6 O3
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :isoPSORALEN
orders in chinese.
Sigma-Aldrich-Sigma :Angelicin
If you get a cover box over Sigma-aldrich web page, click here to set your country of origin.

organoleptics :

properties :
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 138.00 to 139.50 °C. @ 760.00 mm Hg
boiling point : 360.00 to 362.00 °C. @ 760.00 mm Hg
vapor pressure :25.00000 mm/Hg
flash point : 343.00  °F.  TCC  ( 172.78 °C. )
logP (o/w) : 2.08
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.

safety :
most important hazard(s) :Xn - Harmful.
  R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 40 - Possible risks of irreversable effects.
S 02 - Keep out of the reach of children.
S 22 - Do not breath dust.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) : 
  Oral-Rat    322.00  mg/kg
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.

Intraperitoneal-Rat    165.00  mg/kg
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.

Intraperitoneal-Mouse    254.00  mg/kg
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :natural substances and extractives
 
recommendation for angelicin fragrance usage levels up to :
 not for fragrance use.
recommendation for angelicin flavor usage levels up to :
 not for flavor use.

safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
AIDS Citations :Search
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
 
WGK Germany :3
 
 
 
 
furo[2,3-h]chromen-2-one
RTECS :LV0940000 for cas# 523-50-2
chemidplus :000523502
EPA Substance Registry Services :523-50-2
dtp/nci :404563

references :
 
furo[2,3-h]chromen-2-one
NIST Chemistry WebBook :2984694048
pubchem :153958

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 angecin
2-oxo-(2H)-furo(2,3-H)-1-benzopyran
 furo(2,3-H)coumarin
 furo(5',4':7,8)coumarin
 furo[2,3-h]chromen-2-one
4-hydroxy-5-benzofuran acrylic acid gamma-lactone
3-(4-hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone
isopsoralen

Similar Products:    note
 psoralen

soluble in :
 alcohol
 water, 860 mg/L @ 25C

insoluble in :
 water

natural occurrence in :    note
 angelica root oil S
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10% S
data pagerue oil china @ 0.36% S

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