butyl angelate
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IUPAC name :butyl (Z)-2-methylbut-2-enoate
InChI :InChI=1/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-
InChIKey :RBGFLIOXJWFKKX-YVMONPNEBU
SMILES :CCCCOC(=O)/C(=C\C)/C
cas number :7785-64-0
(EINECS) number :232-084-1
fl. number :09.321
molar refractivity :45.42 ± 0.3 cm3
parachor :398.3 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :27.4 ± 3.0 dyne/cm
density :0.897 ± 0.06 g/cm3
polarizability :18.00 ± 0.5 10-24cm3
XlogP : 2.60
XlogP3 : 3.10
molecular weight : 156.2221400 (IUPAC) (PT) (112)
formula :C9 H16 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :butyl angelate
orders in chinese.

organoleptics :
odor strength :medium
odor description:
at 100.00 %.  
wine fruity rose spicy

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90600 to 0.91200 @ 25.00 °C.
pounds per gallon - calc. : 7.539 to 7.589
refractive index :1.43200 to 1.43800 @ 20.00 °C.
boiling point : 193.00 to 194.00 °C. @ 760.00 mm Hg
flash point : 162.00  °F.  TCC  ( 72.22 °C. )
logP (o/w) : 3.46

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

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.20 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for butyl angelate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
 
 
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) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000

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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
butyl (Z)-2-methylbut-2-enoate
(EINECS) number :232-084-1
chemidplus :007785640
EPA Substance Registry Services :7785-64-0

references :
 
butyl (Z)-2-methylbut-2-enoate
fl. number :09.321
NIST Chemistry WebBook :798907516
pubchem :659154

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
synonyms :
 butyl (Z)-2-methyl-2-butenoate
 butyl (Z)-2-methylbut-2-enoate
 butyl 2-methyl crotonate
(Z)-butyl 2-methyl isocrotonate
cis-butyl 2-methyl isocrotonate
 butyl 2-methylcrotonate
(Z)-butyl 2-methylisocrotonate
(2Z)-2-methyl-2-butenoic acid butyl ester

soluble in :
 alcohol
 water, very slightly

insoluble in :
 water

potential blenders :    note
 allyl isononylateFR
 allyl nonanoateFL/FR
isoamyl acetoacetateFL/FR
alpha-amyl cinnamyl alcoholFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
para-anisyl methyl ketoneFL/FR
 benzaldehyde dimethyl acetalFL/FR
 benzyl formateFL/FR
 benzyl isobutyrateFL/FR
 benzyl methyl tiglateFL
isobutyl acetoacetateFL/FR
isobutyl alcoholFL
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
 cadinadiene 
 cassis buteneoneFL/FR
 cinnamyl propionateFL/FR
 citronellal diisotridecyl acetalFR
 citronellyl acetateFL/FR
laevo-citronellyl acetateFL/FR
 citronellyl anthranilateFL/FR
 citronellyl hexanoateFL/FR
(E)-citronellyl tiglateFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
beta-damascenoneFL/FR
delta-damasconeFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl octanyl acetateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl cinnamateFL/FR
 ethyl heptanoateFL/FR
 ethyl linalyl acetateFR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 ethyl ortho-anisateFL/FR
(E)-ethyl tiglateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 geraniolFL/FR
 geranium cyclohexaneFL/FR
 geranium oil bourbonFL/FR
 geranyl acetoacetateFL/FR
 geranyl butyrateFL/FR
 geranyl isobutyrateFL/FR
 geranyl octanoateFL/FR
 geranyl propionateFL/FR
 geranyl valerateFL/FR
2-heptanoneFL/FR
2-hexanolFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
 hexyl 3-mercaptobutanoateFL
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
2-hexylidene cyclopentanoneFL/FR
 lavender absolute bulgariaFL/FR
 linalyl formateFL/FR
 methyl decanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
2-methyl-1-butanolFL/FR
 nonisyl acetateFR
 octanal diethyl acetalFL/FR
 octyl formateFL/FR
2-pentanoneFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
 phenethyl pivalateFL/FR
 phenethyl propionateFL/FR
 phenethyl senecioateFL/FR
2-phenethyl valerateFL/FR
 propionaldehydeFL
 propyl 2-furan acrylateFL/FR
 propyl heptanoateFL/FR
 rhodinyl acetateFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
(Z)-rose oxideFL/FR
 santalyl butyrateFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
 tolu balsam oilFL/FR

potential uses :
 floralFR
 fruitFR
 spiceFR
 wineFR

natural occurrence in :    note
data pagechamomile oil @ 0.37%  



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