2-butyl thiophene
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IUPAC name :2-butylthiophene
InChI :InChI=1/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
InChIKey :MNDZHERKKXUTOE-UHFFFAOYAE
SMILES :CCCCC1=CC=CS1
cas number :1455-20-5
(EINECS) number :215-935-1
fl. number :15.045
molar refractivity :43.45 ± 0.3 cm3
parachor :346.5 ± 4.0 cm3
index of refraction :1.512 ± 0.02
surface tension :32.8 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :17.22 ± 0.5 10-24cm3
XlogP : 2.70
XlogP3 : 3.80
molecular weight : 140.2458800 (IUPAC)
formula :C8 H12 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :2-n-Butylthiophene
98%
Nanjing :2-N-butylthiophene
orders in chinese.
Treatt :2-Butylthiophene
Odor:  fruity, fried chicken
organoleptics :
odor strength :high ,
recommend smelling in a 0.01 % solution or less
odor description:
at 0.01 % in propylene glycol.  		fruity floral milky
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.95100 to 0.95700 @ 25.00 °C.
pounds per gallon - calc. : 7.913 to 7.963
refractive index :1.50400 to 1.51000 @ 20.00 °C.
boiling point : 180.00 to 182.00 °C. @ 760.00 mm Hg
flash point : 109.00  °F.  TCC  ( 42.78 °C. )
logP (o/w) : 3.83
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) :0.012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :78 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
recommendation for 2-butyl thiophene fragrance usage levels up to :
 not for fragrance use.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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) : 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.100000.50000
Edible ices, including sherbet and sorbet (03.0) : 0.200001.00000
Processed fruit (04.1) : 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 0.100000.50000
Bakery wares (07.0) : 0.200001.00000
Meat and meat products, including poultry and game (08.0) : 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.100000.20000
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) : 0.100000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 0.200001.00000
Ready-to-eat savouries (15.0) : 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.100000.50000
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
 
 
 
 
2-butylthiophene
(EINECS) number :215-935-1
chemidplus :001455205
EPA Substance Registry Services :1455-20-5
references :
 
2-butylthiophene
fl. number :15.045
NIST Chemistry WebBook :3644769527
pubchem :216055
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2-N-butyl thiophene
2-butylthiophene
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetal 318FR
 acetoinFL/FR
1-acetyl cyclohexyl acetateFL
isoamyl 3-(2-furan) propionateFL/FR
 amyl angelateFL
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
para-anisyl formateFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzyl acetateFL/FR
 benzyl acetoacetateFL/FR
 benzyl cinnamateFL/FR
 benzyl formateFL/FR
 berry hexanoateFR
isobutyl anthranilateFL/FR
 butyl butyryl lactateFL/FR
isobutyl furyl propionateFL/FR
 butyl laevo-lactateFL/FR
 butyl undecylenateFL/FR
 chamomile isobutyrateFR
 chamomile propionateFR
 chamomile valerateFR
 cinnamyl formateFL/FR
 citronellyl butyrateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl isobutyrateFL/FR
 citronellyl propionateFL/FR
(E)-citronellyl tiglateFL/FR
 clary propyl acetateFR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
2-decalinyl acetateFR
6-decenoic acidFL
2,4-difurfuryl furanFL
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
S-(2,5-dimethyl-3-furyl) ethane thioateFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL
 ethyl 2-furoateFL
 ethyl levulinateFL/FR
4-ethyl octanoic acidFL/FR
 ethyl palmitateFL/FR
 ethyl vanillin isobutyrateFL/FR
 geraniolFL/FR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
2-hexyl-4-acetoxytetrahydrofuranFL
 ivy dioxolaneFR
 massoia lactoneFL
 menthadienyl formateFR
3-mercaptohexyl acetateFL
 methoxymelonalFR
 methyl (Z)-3-hexenoateFL/FR
 methyl 2-thiofuroateFL
 methyl 4-phenyl butyrateFL
 methyl alpha-iononeFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 methyl cyclogeranateFR
 methyl decanoateFL/FR
2-methyl heptanoic acidFL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
 methyl isobutyrateFL/FR
4-methyl octanoic acidFL
dextro,laevo-3-(methyl thio) butanoneFL
(E)-7-methyl-3-octen-2-oneFL
delta-nonalactoneFL/FR
3-nonanon-1-yl acetateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
4-phenyl-3-buten-2-olFL/FR
2-phenyl-4-pentenalFL
isopropyl benzoateFL/FR
 rhubarb pyranFR
 rose undeceneFR
 terpinyl valerateFL/FR
delta-tetradecalactoneFL/FR
 tetrahydroionyl acetateFR
4-(para-tolyl)-2-butanoneFL/FR
2-tridecanoneFL/FR
 tropical iononeFL/FR
 vanilla carboxylateFL/FR
 vanillic acidFL/FR
potential uses :
 beef
 coffee
natural occurrence in :    note
 beef cooked beef  
 chicken cooked chicken  
 coffee  
 potato french fries  
 soybean S

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