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) (PT) (112)
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-
orders in chinese.
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		sweet green ethereal waxy herbal
Luebke, William tgsc, (1986)
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 :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.67 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :1600 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for acetaldehyde dihexyl acetal 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) : 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) : 4.0000020.00000
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 :
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
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl tiglateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 cassis pentanoneFL/FR
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 furfuryl propionateFL
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglate 
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
 heptanal dimethyl acetalFL/FR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 maltyl isobutyrateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 3-nonenoateFL/FR
 methyl 4-pentenoateFL
2-methyl butyl 2-methyl butyrateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl thiomethyl butyrateFL
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 papaya isobutyrateFL/FR
 passiflora acetateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenethyl acetateFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl isobutyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
(E)-tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 viridiflorolFL/FR
 woody acetateFR
potential uses :
 acacia cassie farnesianaFR
 agrumen 
 algae 
 amaryllis 
 apple greenFR
 artichoke 
 asafetidaFL/FR
 asparagus 
 avocadoFR
 basilFL/FR
 beeswax cire d'abeilleFL/FR
 boxwood 
 boxwood blossom 
 boxwoodberry 
 cajuputFL/FR
 carrotFL
 carrot seedFL/FR
 cassis black currant budFL/FR
 celeryFL/FR
 chamomileFR
 cilantroFL/FR
 clary sageFL/FR
 clematisFR
 cognacFR
 cortex 
 costusFL
 cucumberFR
 daffodil narcissusFR
 dillFL/FR
 elder flowerFR
 elemiFL/FR
 evergreenFR
 fennelFL/FR
 fern fougereFR
 figFR
 fir 
 fir balsamFR
 foliage 
 fruitFR
 galbanumFL/FR
 geraniumFR
 grass 
 greenFR
 green grassFR
 green leafFR
 guavaFR
 herbalFR
 hops houblonFL/FR
 hyacinth jacintheFR
 hydrangeaFR
 ivy leafFR
 jonquil narcissus jonquillaFR
 leaf 
 lettuce 
 liverwort 
 lotusFR
 marjoramFL/FR
 mimosaFR
 narcissus narcisseFR
 oreganoFL/FR
 osmanthusFL/FR
 pansyFR
 parsleyFL/FR
 pea green pea 
 pear prickly pear 
 pepper greenFL
 pine needle scotchFL/FR
 privet 
 privet blossom 
 reseda mignonetteFR
 rhubarbFR
 root beerFR
 rose geraniumFR
 rose leafFL/FR
 stem 
 strawberry leaf 
 tomatoFL
 tomato leafFR
 valerianFL/FR
 vegetable 
 vegetation tropical hothouse vegetation 
 vine 
 violet leafFL/FR
 waxy 
 weedy 
 wintergreenFR
 wormwood absinthiumFL/FR
 yewFR
natural occurrence in :    note
 not found in nature  


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