acetaldehyde dihexyl acetal
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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
(EINECS) number :226-458-3
coe number :10022
fl. number :06.071
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
 
 
export tariff code :2911.00.5000
fda reg :unspecified

Suppliers :
Grau Aromatics :ACETALDEHYDE-DIHEXYLACETAL
NI, Kosher
Inoue :ACETALDEHYDE DIHEXYL ACETAL
Nanjing :hexane,1,1'-[ethylidenebis(oxy)]bis-

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  
sweet green ethereal waxy herbal
odor sample from :J. Manheimer, Inc.
substantivity :12  Hour(s)

properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.83300 to 0.83900 @ 25.00 °C.
pounds per gallon - calc. : 6.931 to 6.981
refractive index :1.42000 to 1.42600 @ 20.00 °C.
boiling point : 153.00 °C. @ 32.00 mm Hg
flash point : 153.00  °F.  TCC  ( 67.22 °C. )
logP (o/w) : 5.40

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) :0.67 (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 dihexyl acetal 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 (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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 1-(1-hexoxyethoxy)hexane
(EINECS) number :226-458-3
chemidplus :005405583
EPA Substance Registry Services :5405-58-3
dtp/nci :5187

references :
 1-(1-hexoxyethoxy)hexane
fl. number :06.071
pubchem :164249

other :
reference : Luebke, William tgsc, (1986)¹
synonyms :
1,1-di(hexyl oxy) ethane
1,1-dihexyloxyethane
 ethylidene bis(oxy) dihexane
1,1'-(ethylidene bis(oxy)) bishexane
1-(1-hexoxyethoxy) hexane
1-(1-hexoxyethoxy)hexane

soluble in :
 alcohol

insoluble in :
 water

stability :
 alkalis

(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl 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
 cassis pentanone
 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,Z)-2,4-decadienoate
 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
 geranyl methyl tiglate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal cyclic ethylene acetal
 heptanal dimethyl 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
 maltyl isobutyrate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-(methyl thio) butyrate
 methyl 2-hexenoate
 methyl 2-undecynoate
 methyl 4-pentenoate
2-methyl butyl 2-methyl butyrate
(E)-methyl geranate
 methyl heptanoate
 methyl thiomethyl butyrate
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
 passiflora acetate
(E)-2-penten-1-al
2-pentyl furan
 phenethyl acetate
 phenoxyethyl isobutyrate
4-phenyl-2-butyl acetate
 pineapple pentenoate
 prenol
 prenyl ethyl ether
 prenyl hexanoate
isopropyl 2-methyl butyrate
 propyl isobutyrate
alpha-isopropyl phenyl acetaldehyde
 propylene acetal
 rhubarb undecane
 sorbyl isobutyrate
 tetrahydrofurfuryl butyrate
 thiogeraniol
 tiglaldehyde
 timber dioxolane
 tricyclodecyl acetate
 tropical indene
 tropical thiazole
 violet dienyne
 viridiflorol
 woody acetate

(odor and/or flavor) used in :
 fruit
 green
 herbal

natural occurrence in :
not found in nature



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