acetaldehyde hexyl isoamyl acetal
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IUPAC name :1-(1-isopentyloxypropoxy)hexane
InChI :InChI=1/C14H30O2/c1-5-7-8-9-11-15-14(6-2)16-12-10-13(3)4/h13-14H,5-12H2,1-4H3
InChIKey :ONHBRUCFIKCAFN-UHFFFAOYAK
SMILES :CCCCCCOC(CC)OCCC(C)C
cas number :233665-90-2
% from :51.00% to 53.00%
fema number :4365
jecfa number :1727
fl. number :06.114
molar refractivity :70.31 ± 0.3 cm3
parachor :623.2 ± 4.0 cm3
index of refraction :1.428 ± 0.02
surface tension :27.1 ± 3.0 dyne/cm
density :0.843 ± 0.06 g/cm3
polarizability :27.87 ± 0.5 10-24cm3
molecular weight : 230.3868000 (IUPAC)
formula :C14 H30 O2
NMR Predictor :Predict
 
 
IUPAC name :1-(1-hexoxyethoxy)hexane
InChI :InChI=1/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3
InChIKey :VSFOOCQEJQKBSO-UHFFFAOYAJ
SMILES :CCCCCCOC(C)OCCCCCC
cas number :5405-58-3
% from :26.00% to 28.00%
(EINECS) number :226-458-3
molar refractivity :70.35 ± 0.3 cm3
parachor :625.8 ± 4.0 cm3
index of refraction :1.429 ± 0.02
surface tension :27.7 ± 3.0 dyne/cm
density :0.844 ± 0.06 g/cm3
polarizability :27.89 ± 0.5 10-24cm3
XlogP : 5.40
XlogP3-AA : 5.10
molecular weight : 230.3868000 (IUPAC)
formula :C14 H30 O2
BioActivity Analysis :71331
NMR Predictor :Predict
 
 
IUPAC name :3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
InChI :InChI=1/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChIKey :LXKCTPBHCJDSKC-UHFFFAOYAN
SMILES :CC(C)CCOC(C)OCCC(C)C
cas number :13002-09-0
% from :17.00% to 19.00%
(EINECS) number :235-839-3
fema number :4024
coe number :10028
jecfa number :1729
fl. number :06.055
molar refractivity :61.00 ± 0.3 cm3
parachor :541.0 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :25.6 ± 3.0 dyne/cm
density :0.841 ± 0.06 g/cm3
polarizability :24.18 ± 0.5 10-24cm3
XlogP : 4.10
XlogP3-AA : 3.80
molecular weight : 202.3336400 (IUPAC)
formula :C12 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Nanjing :acetaldehyde hexyl isoamyl acetal
organoleptics :
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		sweet fruity
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.83700 to 0.84200 @ 25.00 °C.
pounds per gallon - calc. : 6.965 to 7.006
refractive index :1.41500 to 1.42100 @ 20.00 °C.
boiling point : 82.00 °C. @ 26.00 mm Hg
boiling point : 240.00 to 241.00 °C. @ 760.00 mm Hg
flash point : 137.00  °F.  TCC  ( 58.33 °C. )
logP (o/w) : 5.21
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :1563 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for acetaldehyde hexyl isoamyl acetal usage levels up to :
  2.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 23
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 1.0000010.00000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
 
 
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) : 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0) : 3.0000015.00000
Processed fruit (04.1) : 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 4.0000020.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 2.0000010.00000
Bakery wares (07.0) : 5.0000025.00000
Meat and meat products, including poultry and game (08.0) : 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 1.000005.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 2.0000010.00000
Foodstuffs intended for particular nutritional uses (13.0) : 3.0000015.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 2.0000010.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 5.0000025.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 2.0000010.00000
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
 
 
 
 1-(1-isopentyloxypropoxy)hexane
chemidplus :233665-90-2
EPA Substance Registry Services :233665-90-2
 
 
 1-(1-hexoxyethoxy)hexane
(EINECS) number :226-458-3
chemidplus :005405583
EPA Substance Registry Services :5405-58-3
dtp/nci :5187
 
 
 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
(EINECS) number :235-839-3
chemidplus :013002090
EPA Substance Registry Services :13002-09-0
references :
 1-(1-isopentyloxypropoxy)hexane
fl. number :06.114
jecfa number :1727
pubchem :233665-90-2
 1-(1-hexoxyethoxy)hexane
pubchem :164249
 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
fl. number :06.055
jecfa number :1729
pubchem :659969
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1-hexyl oxy-1-isopentyl oxyethane
1-(1-isopentyloxypropoxy)hexane
soluble in :
 alcohol
insoluble in :
 water
stability :
(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 allyl amyl glycolate
 allyl butyrate
 allyl tiglate
isoamyl benzoate
isoamyl butyrate
alpha-amyl cinnamaldehyde diethyl acetal
isoamyl formate
 amyl hexanoate
isoamyl isovalerate
isoamyl octanoate
 berry pentadienoate
 buchu mercaptan
 butyl 2-methyl butyrate
 butyl isobutyrate
isobutyl propionate
 cherry pentenoate
 citronellyl propionate
 cognac heptanone
para-cresyl isobutyrate
beta-cyclocitral
2-cyclopentyl cyclopentanone
gamma-damascone
alpha-decalactone
3-decen-2-one
9-decenoic acid
 diethyl malonate
 dimethyl succinate
6,8-dimethyl-2-nonanol
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-hexenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl methyl-para-tolyl glycidate
2-ethyl-4-butanol
 furfuryl propionate
(E)-geranyl acetone
 geranyl isovalerate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal cyclic ethylene acetal
2-heptanol
 heptyl isobutyrate
 hexanal propylene glycol acetal
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-hexenoate
 methyl 2-undecynoate
 methyl 4-pentenoate
2-methyl butyl 2-methyl butyrate
(E)-methyl geranate
 methyl heptanoate
2-methyl valeraldehyde
 methyl valerate
3-methyl valeric acid
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
3-methyl-3-pentanol
 nerolidyl isobutyrate
(E,E)-3,5-octadien-2-one
 octen-1-yl cyclopentanone
 octyl 2-methyl butyrate
 octyl butyrate
 papaya isobutyrate
(E)-2-penten-1-al
2-pentyl furan
 phenoxyethyl isobutyrate
4-phenyl-2-butyl acetate
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl hexanoate
isopropyl 2-methyl butyrate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 sorbyl isobutyrate
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 woody acetate
natural occurrence in :
not found in nature



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