octanal diethyl acetal
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IUPAC name :1,1-diethoxyoctane
InChI :InChI=1/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3
InChIKey :BRKIPAWFUDCCOO-UHFFFAOYAS
SMILES :CCCCCCCC(OCC)OCC
cas number :54889-48-4
(EINECS) number :259-385-0
fl. number :06.066
molar refractivity :61.09 ± 0.3 cm3
parachor :546.2 ± 4.0 cm3
index of refraction :1.423 ± 0.02
surface tension :26.9 ± 3.0 dyne/cm
density :0.844 ± 0.06 g/cm3
polarizability :24.21 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 202.3336400 (IUPAC)
formula :C12 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Apple :Octanal diethyl acetal
Hofmen :Octanal, diethyl acetal
98%
Inoue :OCTANAL DIETHYL ACETAL
organoleptics :
odor strength :medium
odor description:
at 100.00 %.  		green citrus oily fatty woody spicy fruity
odor description:
Green, citrus, oily and fatty with a woody, spicy and fruity nuance
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
taste description:
at 30.00 ppm.  		Green, waxy and vegetative with a citrus and melon nuance
Mosciano, Gerard P&F 20, No. 4, 23, (1995)
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.82900 to 0.83500 @ 25.00 °C.
pounds per gallon - calc. : 6.898 to 6.948
refractive index :1.41400 to 1.42000 @ 20.00 °C.
boiling point : 222.00 °C. @ 760.00 mm Hg
vapor pressure :0.12400 mm/Hg @ 25.00 °C.
flash point : 136.00  °F.  TCC  ( 57.78 °C. )
logP (o/w) : 4.50
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to 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 :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (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 octanal diethyl acetal fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for octanal diethyl acetal flavor usage levels up to :
  30.0000 ppm in the flavor.
 
 
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) : --
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
 
WGK Germany :2
 
 
 
 
1,1-diethoxyoctane
(EINECS) number :259-385-0
chemidplus :054889484
EPA Substance Registry Services :54889-48-4
dtp/nci :408319
references :
 
1,1-diethoxyoctane
fl. number :06.066
NIST Chemistry WebBook :54889484
pubchem :678783
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 aldehyde C-8 diethyl acetal
1,1-diethoxyoctane
Similar Products:    note
 acrolein diethyl acetal
alpha-amyl cinnamaldehyde diethyl acetal
para-anisaldehyde diethyl acetal
 benzaldehyde diethyl acetal
 butyraldehyde diethyl acetal
isobutyraldehyde diethyl acetal
 cinnamaldehyde diethyl acetal
 citral diethyl acetal
 citronellal diethyl acetal
 citronellyl oxyacetaldehyde diethyl acetal
 crotonaldehyde diethyl acetal
 cyclamen aldehyde diethyl acetal
 cyclohexanone diethyl acetal
 decanal diethyl acetal
(Z)-4-decen-1-al diethyl acetal
 dodecanal diethyl acetal
3-ethoxypropionaldehyde diethyl acetal
 ethyl vanillin diethyl acetal
 formaldehyde diethyl acetal
 furfural diethyl acetal
 heliotropyl diethyl acetal
 heptanal diethyl acetal
(Z)-4-hepten-1-al diethyl acetal
 hexanal diethyl acetal
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al diethyl acetal
alpha-hexyl cinnamaldehyde diethyl acetal
 hydroxycitronellal diethyl acetal
 methional diethyl acetal
2-methyl butyraldehyde diethyl acetal
(E,Z)-2,6-nonadien-1-al diethyl acetal
 nonanal diethyl acetal
isononanal diethyl acetal
isooctanal diethyl acetal
 phenyl acetaldehyde diethyl acetal
 propionaldehyde diethyl acetal
 tridecanal diethyl acetal
 undecanal diethyl acetal
 valeraldehyde diethyl acetal
isovaleraldehyde diethyl acetal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 bergamot oilFL/FR
 bergamot oil turkeyFL
 citral diethyl acetalFL/FR
 citronellalFL/FR
 citronellyl acetateFL/FR
 citronellyl butyrateFL/FR
 citrus carbaldehyde / methyl anthranilate schiff's baseFR
beta-cubebeneFL
2,4-decadien-1-alFL
 decanal dimethyl acetalFL/FR
(E,E,Z)-2,4,7-decatrien-1-alFL
2,4,7-decatrien-1-alFL
isodecyl acetateFR
 dihydrocitronellyl ethyl etherFR
 dihydronootkatoneFL
 dihydroterpinyl acetateFL/FR
(Z)-4-dodecen-1-alFL/FR
2,3-epoxydecanalFL
2,3-epoxyheptanalFL
 ethyl isobutyrateFL/FR
 gardenia amideFR
 green carboxylateFR
 green hexanalFL/FR
 heptanal cyclic ethylene acetalFR
 herbal cyclohexaneFR
(Z)-3-hexen-1-yl oxyacetaldehydeFR
 ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
3,6-ivy carbaldehydeFL/FR
(Z)-linalool oxide (pyranoid)FL/FR
 linalyl acetateFL/FR
dextro-linalyl acetateFL/FR
laevo-linalyl acetateFL/FR
 linalyl formateFL/FR
 melon heptenal propylene glycol acetalFL/FR
 methyl acetoacetateFL
 methyl heptenoneFL/FR
alpha-methylene citronellalFR
 nerolidolFL/FR
 neryl isovalerateFL/FR
(E,E)-2,6-nonadien-1-alFL/FR
 nonanal dimethyl acetalFL/FR
3-octanolFL/FR
(E)-2-octen-1-olFL/FR
 tangerine acetateFR
 terpinyl formateFL/FR
2,5,9-trimethyl-4,9-decadien-1-alFR
 undecanalFL/FR
10-undecen-2-oneFL/FR
potential uses :
 bergamot
 citrus
 lime
 mandarin
 melon watermelon muskmelon cantaloupe
 orange
 papaya
 spice
natural occurrence in :    note
 orange  

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