hexanal dimethyl acetal
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IUPAC name :1,1-dimethoxyhexane
InChI :InChI=1/C8H18O2/c1-4-5-6-7-8(9-2)10-3/h8H,4-7H2,1-3H3
InChIKey :ZQUJUCJLDXTKKW-UHFFFAOYAY
SMILES :CCCCCC(OC)OC
cas number :1599-47-9
(EINECS) number :216-488-5
fl. number :06.073
molar refractivity :42.56 ± 0.3 cm3
parachor :387.1 ± 4.0 cm3
index of refraction :1.404 ± 0.02
surface tension :24.6 ± 3.0 dyne/cm
density :0.841 ± 0.06 g/cm3
polarizability :16.87 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 146.2273200 (IUPAC)
formula :C8 H18 O2
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :unspecified
Suppliers :
Grau Aromatics :HEXANAL-DIMETHYLACETAL
NI, Kosher
Inoue :HEXANAL DIMETHYL ACETAL
Penta :aldehyde C-6 dimethyl acetal
organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  		green sweet dry musty
substantivity :8  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.84100 to 0.85100 @ 25.00 °C.
pounds per gallon - calc. : 6.998 to 7.081
refractive index :1.40000 to 1.41000 @ 20.00 °C.
boiling point : 145.00 °C. @ 760.00 mm Hg
flash point : 105.00  °F.  TCC  ( 40.56 °C. )
logP (o/w) : 2.21
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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) :0.56 (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 hexanal dimethyl 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
WISER :UN 1993
 
WGK Germany :3
 
 
 
 1,1-dimethoxyhexane
(EINECS) number :216-488-5
chemidplus :001599479
EPA Substance Registry Services :1599-47-9
references :
 1,1-dimethoxyhexane
fl. number :06.073
NIST Chemistry WebBook :3899556692
pubchem :216376
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 aldehyde C-6 dimethyl acetal
1,1-dimethoxyhexane
 hexaldehyde dimethyl acetal
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
stability :
 alkalis
(odor and/or flavor) blends with :
2-sec-butyl-3-methoxypyrazine
 cinnamyl isovalerate
 cuminyl nitrile
 cyclamen aldehyde
 cyclohexyl methyl pyrazine
 diethyl malonate
alpha,alpha-dimethyl benzyl isobutyrate
 ethyl (E)-2-decenoate
 ethyl 2-methyl butyrate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl benzoate
 galbanum resinoid
 green acetate
2,4-hexadien-1-ol
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl butyrate
 hexyl 2-butenoate
 hexyl acetate
 hexyl pivalate
 labdanum absolute resin
 marigold pot absolute
 methyl 2-methyl butyrate
 methyl heptenone
4-methyl-2-penten-1-al
 muguet carbaldehyde
 octyl 2-methyl butyrate
 peanut oxazole
 phenoxyethyl isobutyrate
 tagete oil india
 tetrahydrofurfuryl butyrate
 tetrahydrogeranyl acetone
 valencene
(odor and/or flavor) used in :
 apple
 fruit
 green
 herbal
natural occurrence in :
found in nature



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