1-furfuryl pyrrole
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IUPAC name :1-(furan-2-ylmethyl)pyrrole
InChI :InChI=1/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChIKey :BTBFUBUCCJKJOZ-UHFFFAOYAF
SMILES :C1=CN(C=C1)CC2=CC=CO2
cas number :1438-94-4
(EINECS) number :215-876-1
beilstein number :0118476
fema number :3284
coe number :2317
jecfa number :1310
fl. number :13.134
molar refractivity :44.26 ± 0.5 cm3
parachor :345.5 ± 8.0 cm3
index of refraction :1.556 ± 0.05
surface tension :39.8 ± 7.0 dyne/cm
density :1.06 ± 0.1 g/cm3
polarizability :17.54 ± 0.5 10-24cm3
XlogP : 1.50
molecular weight : 147.1738600
formula :C9 H9 N O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Endeavour :1-(2-Furanmethyl)-1H-pyrrole
99%
IFF :Furfurrole 302
≥98.00%, NI, Kosher
Odor:  Horseraidish odor, stench
Penta :N-furfurylpyrrole
Sigma-Aldrich-SAFC :1-Furfurylpyrrole
≥98%, Kosher
Odor:  green; vegetable; earthy
TCI AMERICA :1-Furfurylpyrrole
Treatt :1-(2-Furanylmethyl)-1H-pyrrole

organoleptics :
odor type :vegetable
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in dipropylene glycol.  
plastic green waxy fruity coffee vegetable
odor sample from :McCormick Flavor Division
substantivity :24  Hour(s)

properties :
appearence :yellow brown clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.07800 to 1.08400 @ 25.00 °C.
pounds per gallon - calc. : 8.970 to 9.020
refractive index :1.52900 to 1.53600 @ 20.00 °C.
boiling point : 77.00 to 79.00 °C. @ 1.00 mm Hg
vapor density :>1 ( Air = 1 )
flash point : 199.00  °F.  TCC  ( 92.78 °C. )
logP (o/w) : 1.88
shelf life : 12.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :
most important hazard(s) :Xn - Harmful.
  R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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-Mouse   [sex: M,F]  380.00  mg/kg
(Moran et al., 1980)

Oral-Mouse   [sex: M,F]  M:580 F:335  mg/kg
(Shellenberger, 1971f)

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

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.085 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.07 (μg/capita/day)
 
recommendation for 1-furfuryl pyrrole usage levels up to :
 not for fragrance use.
recommendation for 1-furfuryl pyrrole usage levels up to :
  5.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 1-(furan-2-ylmethyl)pyrrole
(EINECS) number :215-876-1
RTECS :UX9631000 for 1438-94-4
chemidplus :001438944
EPA Substance Registry Services :1438-94-4

references :
 1-(furan-2-ylmethyl)pyrrole
fl. number :13.134
jecfa number :1310
NIST Chemistry WebBook :328062326
pubchem :158360

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1996)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
1-(furan-2-ylmethyl)pyrrole
 furfurrole
 furfuryl pyrrole
1-furfuryl-1H-pyrrole
1-furfurylpyrrole

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl pyrazine
2-acetyl pyrrole
2-acetyl-2-thiazoline
 butyraldehyde
 coffee furanone
2,5-dihydroxy-1,4-dithiane
 dihydroxyacetophenone
 diisoamyl thiomalate
2,6-dimethyl pyridine
 ethyl 3,5,5-trimethyl hexanoate
2-ethyl-4,5-dimethyl oxazole
 filbert pyrazine
 furfural
 furfuryl alcohol
 furfuryl octanoate
laevo-glutamic acid
 grapefruit menthane
(E)-2-hepten-1-al
(Z)-4-hepten-1-al
(E)-4-hexen-1-al
4-hexen-1-ol
(Z)-3-hexen-1-yl (E)-crotonate
 maltol
 methyl benzyl disulfide
2-methyl thiazole
4-(methyl thio) butanol
3-(methyl thio) hexanol
 methyl thiomethyl butyrate
3-(5-methyl-2-furyl) butanal
(Z)-6-nonen-1-ol
2,4-octadien-1-al
2-octen-1-ol
2-octen-4-one
4-penten-1-yl acetate
1-penten-3-ol
2-pentyl furan
 phenethyl butyrate
 pinacol
2-propionyl thiazole
 propyl nonanoate
2-propyl pyrazine
 propyl thioacetate
isopropyl tiglate
2-isopropyl-3-(methyl thio) pyrazine
 propylene glycol acetone ketal
 shoyu furanone
3-tetrahydrothiophenone
 toffee furanone
 tropical thiazole

(odor and/or flavor) used in :
 bread wheat bread
 coffee
 green
 mushroom
 nut almond
 tomato
 vegetable

natural occurrence in :
almond roasted almond
beer
bread wheat bread
cereal
chicken roasted chicken
coffee
data pagelavender oil spike spain @ 0.015%
mushroom
potato
radish



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