1-methyl pyrrole
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IUPAC name :1-methylpyrrole
InChI :InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
InChIKey :OXHNLMTVIGZXSG-UHFFFAOYAN
SMILES :CN1C=CC=C1
cas number :96-54-8
(EINECS) number :202-513-7
beilstein number :0104181
coe number :2217
fl. number :14.023
molar refractivity :26.80 ± 0.5 cm3
parachor :219.1 ± 8.0 cm3
index of refraction :1.483 ± 0.05
surface tension :29.8 ± 7.0 dyne/cm
density :0.86 ± 0.1 g/cm3
polarizability :10.62 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 81.1157800 (IUPAC)
formula :C5 H7 N
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :N-methyl pyrrole
SAFC Global® :1-Methylpyrrole
≥99%
Odor:  herbaceous; smoky; woody
organoleptics :
odor type :woody
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		powerful smoky woody herbal
properties :
appearence :colorless to brown clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90200 to 0.91400 @ 25.00 °C.
pounds per gallon - calc. : 7.506 to 7.605
refractive index :1.48200 to 1.49000 @ 20.00 °C.
melting point : -57.00 °C. @ 760.00 mm Hg
boiling point : 112.00 to 113.00 °C. @ 760.00 mm Hg
vapor pressure :21.40000 mm/Hg @ 25.00 °C.
vapor density :2.8 ( Air = 1 )
flash point : 59.00  °F.  TCC  ( 15.00 °C. )
logP (o/w) : 1.21
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.30 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :650 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
recommendation for 1-methyl pyrrole fragrance usage levels up to :
 not for fragrance use.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 4.000002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.100000.50000
Edible ices, including sherbet and sorbet (03.0) : 0.400002.00000
Processed fruit (04.1) : 0.400002.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 1.000005.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 0.200001.00000
Bakery wares (07.0) : 2.0000010.00000
Meat and meat products, including poultry and game (08.0) : 0.200001.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.200001.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 0.300001.50000
Foodstuffs intended for particular nutritional uses (13.0) : 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.200001.00000
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
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 
1-methylpyrrole
(EINECS) number :202-513-7
RTECS :UX9640000 for cas# 96-54-8
chemidplus :000096548
EPA Substance Registry Services :96-54-8
references :
 
1-methylpyrrole
fl. number :14.023
NIST Chemistry WebBook :2422253016
pubchem :150357
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
N-methyl pyrrole
1-methyl-1H-pyrrole
1-methylpyrrole
soluble in :
 alcohol
 water, 12100 mg/L @ 25C
potential blenders :    note
4-allyl-2,6-dimethoxyphenolFL
isoamyl salicylateFL/FR
 anise indeneFR
 benzyl disulfideFL
3-benzyl-4-heptanoneFL/FR
 betel leaf oilCS
 birch tar oilFL/FR
isoborneolFL/FR
 bornyl 2-methyl butyrateFL/FR
isobornyl acetateFL/FR
 bornyl butyrateFL/FR
beta-bourboneneFL/FR
 cade oilFR
delta-cadinene 
gamma-cadinene 
alpha-cadinol 
 campheneFL/FR
(+)-campheneFL/FR
dextro-camphorFL/FR
 castoreum absoluteFL/FR
 chipotle chili oleoresinFL
 cinnamon acroleinFL/FR
 cistus oilFL/FR
 coriander oleoresinFL
 cubeb oilFL/FR
 currant bud absolute blackFL/FR
isocyclocitralFL/FR
8,9-dehydrotheaspironeFL
2,6-dimethoxyphenolFL/FR
2,3-dimethyl benzofuranFL
3,7-dimethyl-6-octenoic acidFL
alpha-ethoxy-ortho-cresolFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
4-ethyl guaiacolFL/FR
para-ethyl phenolFL
 furfuryl mercaptanFL/FR
 guaiacolFL/FR
 guaiacyl acetateFL/FR
 herbal undecanoneFR
 immortelle flower oilFR
(Z)-jasmoneFL/FR
 karo karounde absoluteFR
 lavender oil franceFL/FR
 lavender oil greeceFL/FR
 marine formateFR
2-methyl butyl salicylateFL/FR
 methyl hexyl ketoneFL/FR
para-methyl hydratropaldehydeFL/FR
2-methyl-1,3-dithiolaneFL
4-methyl-2,6-dimethoxyphenolFL/FR
gamma-muurolene 
 nonisyl propionateFR
 origanum vulgare l. ssp. vulgare oil himalaya 
 parsley leaf oilFL/FR
 patchouli indeneFR
 pennyroyal oilFL/FR
 pepper tree berry oilFL/FR
 petitgrain bigarade oilFL/FR
 phoebe oil brazil 
 polylimoneneFL/FR
 prenyl mercaptanFL
 prenyl salicylateFL/FR
 propyl 4-hydroxybenzoateFL/FR
2-propyl phenolFL/FR
4-isopropyl-2-cyclohexenoneFL/FR
 pyroligneous acidsFL/FR
 pyroligneous acids hickoryFL/FR
 spruce oilFL/FR
 tansy leaf oil dutch 
 tansy oil argentinaFR
 tea leaf absoluteFL/FR
 thyme oil wild or creepingFL/FR
 tricyclodecenyl propionateFR
 vanillyl ethyl etherFL/FR
 woody ketoneFL/FR
2,5-xylenolFL/FR
dextro-xyloseFL
potential uses :
 herbal
 smoke
 woody
natural occurrence in :    note
 chicken - 0.003 mg/kg  
 cocoa - 0.5 mg/kg S
 coffee - up to 2.5 mg/kg  
 tamarind - 0.3 mg/kg S

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