3-propyl pyridine
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IUPAC name :3-propylpyridine
InChI :InChI=1/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
InChIKey :MLAXEZHEGARMPE-UHFFFAOYAD
SMILES :CCCC1=CN=CC=C1
cas number :4673-31-8
(EINECS) number :225-122-3
coe number :11419
fl. number :14.143
molar refractivity :38.52 ± 0.3 cm3
parachor :317.8 ± 4.0 cm3
index of refraction :1.495 ± 0.02
surface tension :33.6 ± 3.0 dyne/cm
density :0.918 ± 0.06 g/cm3
polarizability :15.27 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 121.1796400 (IUPAC)
formula :C8 H11 N
NMR Predictor :Predict
 
 
export tariff code :2933.39.9050
fda reg :unspecified
organoleptics :
odor description:
sweet musty beany earthy woody
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92200 to 0.92800 @ 25.00 °C.
pounds per gallon - calc. : 7.672 to 7.722
refractive index :1.49300 to 1.49900 @ 20.00 °C.
boiling point : 186.00 to 187.00 °C. @ 760.00 mm Hg
flash point : 148.00  °F.  TCC  ( 64.44 °C. )
logP (o/w) : 2.25
safety :
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) :0.0012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :380 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
recommendation for 3-propyl pyridine 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) : 0.400002.00000
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) : 0.100000.50000
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
EPA Chem. Sub. Inventory : Yes
 
 
 
 
3-propylpyridine
(EINECS) number :225-122-3
chemidplus :004673318
EPA Substance Registry Services :4673-31-8
references :
 
3-propylpyridine
fl. number :14.143
NIST Chemistry WebBook :137515315
pubchem :655438
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
3-propylpyridine
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetalFL
2-acetyl-3-methyl pyrazineFL/FR
(E)-aconitic acidFL
 amyl cinnamateFL/FR
 amyl formateFL/FR
 asafetida oilFL/FR
 bean pyrazineFL/FR
 benzothiazoleFL
 benzyl disulfideFL
 bornyl formateFL/FR
isobutyl mercaptanFL
2-(2-butyl)-4,5-dimethyl-3-thiazolineFL
 cortex pyridineFL/FR
isocyclocitralFL/FR
 cyclopentyl mercaptanFL
3,5-diethyl-2-methyl pyrazineFL
 dihydro-beta-iononeFL/FR
 dihydroxyacetophenoneFL
 diisopropyl sulfideFL
 dimethyl disulfideFL
 dimethyl sulfideFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-yl acetateFL
2-ethoxythiazoleFL
 ethyl (E)-2-hexenoateFL/FR
 ethyl 3-(furfuryl thio) propionateFL
 ethyl pyruvateFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
alpha-fencholFL/FR
dextro-fenchoneFL/FR
 fern absolute 
 fir needle oilFL/FR
 flower hexeneFR
 furfuryl methyl sulfideFL
1-furfuryl pyrroleFL/FR
 geranium absoluteFL/FR
 geranium thiazoleFL/FR
 grapefruit menthaneFL/FR
 hazelnut pyrazineFL/FR
(E,E)-2,4-heptadien-1-alFL/FR
delta-heptalactoneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
 hexanal propylene glycol acetalFL/FR
(E)-4-hexen-1-alFL
2-hexen-1-alFL
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-3-hexen-1-yl formateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl hexanoateFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 jalapeno oleoresinFL
 linalool oxideFL/FR
 lychee mercaptan acetateFL/FR
 melon nonenoateFL/FR
3-mercapto-3-methyl butanolFL
3-mercaptohexyl butyrateFL
 mesityl oxideFL
 methionalFL
 methyl 2-methyl-3-furyl disulfideFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl benzyl disulfideFL
 methyl furfuryl disulfideFL
 methyl octanoateFL/FR
2-methyl thiazoleFL
2-methyl thio-3,5 or 6-methyl pyrazineFL/FR
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
 methyl thiomethyl butyrateFL
2-methyl-1,3-dithiolaneFL
3-(5-methyl-2-furyl) butanalFL
2-methyl-3-(methyl thio) pyrazineFL/FR
5-methyl-5-hexen-2-oneFL/FR
2-methyl-5-methoxythiazoleFL
2,6-nonadien-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nutty quinoxalineFL/FR
2,4-octadien-1-alFL
 octanoic acidFL/FR
2-octen-1-olFL/FR
1-octen-3-olFL/FR
(E)-2-octenoic acidFL
 octyl acetateFL/FR
 octyl isobutyrateFL/FR
4-penten-1-yl acetateFL
1-penten-3-olFL/FR
2-pentyl furanFL/FR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
alpha-pineneFL/FR
 potato butanoneFL
2-propyl pyrazineFL
2-isopropyl pyridineFL
 propyl thioacetateFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
 radish isothiocyanateFL
 reseda acetalFR
beta-terpineolFL/FR
 tetrahydrofurfuryl alcoholFL/FR
3-tetrahydrothiophenoneFL
2,4,5-trimethyl oxazoleFL
2,4,5-trimethyl thiazoleFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
 vanilla oleoresinFL/FR
 vinyl sulfurolFL
 yeast thiazolineFL
potential uses :
 coffee
 vegetable
natural occurrence in :    note
 coffee  

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