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heptanal 2,3-butane diol acetal
2-hexyl-4,5-dimethyl-1,3-dioxolane

Supplier Sponsors

Name:2-hexyl-4,5-dimethyl-1,3-dioxolane
CAS Number: 6454-22-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:229-261-0
FDA UNII:SI7098BB5P
Nikkaji Web:J225.128K
XlogP3-AA:3.60 (est)
Molecular Weight:186.29474000
Formula:C11 H22 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:1712 2-hexyl-4,5-dimethyl-1,3-dioxolane
FLAVIS Number:06.089 (Old)
DG SANTE Food Flavourings:06.089 2-hexyl-4,5-dimethyl-1,3-dioxolane
FEMA Number:4048 2-hexyl-4,5-dimethyl-1,3-dioxolane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 96.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.87600 to 0.88600 @ 25.00 °C.
Pounds per Gallon - (est).: 7.289 to 7.372
Refractive Index:1.42500 to 1.43000 @ 20.00 °C.
Boiling Point: 101.00 °C. @ 9.00 mm Hg
Boiling Point: 218.00 to 219.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.190000 mm/Hg @ 25.00 °C. (est)
Flash Point: 177.00 °F. TCC ( 80.56 °C. )
logP (o/w): 3.701 (est)
Soluble in:
 alcohol
 water, 63.9 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
acetaldehyde 2,3-butane diol acetal
anisaldehyde 2,3-butane diol acetal
 
Organoleptic Properties:
Odor Type: creamy
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
dairy fruity
Odor Description:at 10.00 % in dipropylene glycol. dairy fruity
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-Hexyl-4,5-dimethyl-1,3-dioxolane
Parchem
heptanal 2,3-butane diol acetal
R C Treatt & Co Ltd
2-Hexyl-4,5-dimethyl-1,3-dioxolane
NI, Kosher
Odor: odour and flavour description of this product can vary considerably depending on purity
Use: the odour and flavour description of this product can vary considerably depending on purity. Like all acetals, it is unstable in aqueous acid media (e.g., beverages) where it reverts to the corresponding aldehyde and alcohols. In general, such acetals retain some of the flavour profile of the parent aldehyde, but are much weaker. As molecular weight and chain length increase the acetals move from alcoholic-green-nutty to green-fruity-cognac and finally to oily, waxy, weak green, floral and citrus. Such acetals are often generated "in situ" in flavours containing the parent aldehyde and corresponding alcohols (especially catalysed by the presence of acids). Where several aldehydes & alcohols are present, a multiplicity of such acetals may be formed. We believe that for this reason the EC Register list attempts to include all such acetals that are normally found in compounded flavours. It is reported that few such acetals are added deliberately to flavours.
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for heptanal 2,3-butane diol acetal usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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 Flavor Ingredient Library
publication number: 21
 average usual ppmaverage maximum ppm
baked goods: 5.0000010.00000
beverages(nonalcoholic): 2.000004.00000
beverages(alcoholic): 2.000004.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 3.000006.00000
fruit ices: --
gelatins / puddings: 2.000004.00000
granulated sugar: --
gravies: --
hard candy: 3.000006.00000
imitation dairy: 2.000004.00000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 2.000004.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: 2.000004.00000
soft candy: 3.000006.00000
soups: --
sugar substitutes: --
sweet sauces: --
 
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): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Scientific Opinion on Flavouring Group Evaluation 92 (FGE.92): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (68th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones evaluated by EFSA in FGE.10Rev1 (2009)
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):6454-22-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :94886
National Institute of Allergy and Infectious Diseases:Data
2-hexyl-4,5-dimethyl-1,3-dioxolane
Chemidplus:0006454224
 
References:
 2-hexyl-4,5-dimethyl-1,3-dioxolane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):94886
Pubchem (sid):135050700
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB32325
FooDB:FDB009575
ChemSpider:View
 
Potential Blenders and core components note
For Odor
acidic
2-
ethyl butyric acid
FL/FR
aldehydic
acetyl nonyryl
FL/FR
buttery
acetoin
FL/FR
acetyl butyryl
FL/FR
acetyl isobutyryl
FL/FR
acetyl propionyl
FL/FR
butyl butyryl lactate
FL/FR
caramellic
2-oxo
butyric acid
FL/FR
levulinic acid
FL/FR
strawberry furanone acetate
FL/FR
cheesy
butyric acid
FL/FR
coconut
delta-
decalactone
FL/FR
delta-2-
dodecenolactone
FL/FR
delta-
nonalactone
FL/FR
gamma-
octalactone
FL/FR
delta-
octalactone
FL/FR
delta-
undecalactone
FL/FR
creamy
butyl lactate
FL/FR
gamma-
butyrolactone
FL/FR
creamy lactone
FL/FR
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
para-
vanillic acid
FL/FR
para-
vanillyl alcohol
FL/FR
earthy
1-
nonen-3-ol
FL/FR
fatty
(Z)-
dairy lactone
FL/FR
2,4-
decadien-1-ol
FL/FR
(E,E)-2,4-
decadien-1-ol
FL/FR
ethyl undecylenate
FL/FR
4-
methyl octanoic acid
FL/FR
fermented
butyl laevo-lactate
FL/FR
fruity
acetoin acetate
FL/FR
gamma-
decalactone
FL/FR
farnesyl acetone
FL/FR
methyl (Z)-5-octenoate
FL/FR
octyl butyrate
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
green
iso
butyl benzyl carbinol
FL/FR
iso
butyl methyl ketone
FL/FR
(Z)-4-
hepten-1-ol
FL/FR
(Z)-4-
heptenal
FL/FR
(Z)-4-
heptenal diethyl acetal
FL/FR
mushroom
3-
octen-2-ol
FL/FR
oily
butter acids
FL/FR
sweet
vanilla oleoresin bali
FL/FR
tonka
6-
amyl-alpha-pyrone
FL/FR
mint lactone
FL/FR
vanilla
ortho-
dimethyl hydroquinone
FL/FR
ethyl vanillin
FL/FR
ethyl vanillin isobutyrate
FL/FR
ethyl vanillin propylene glycol acetal
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl acetate
FL/FR
vanillyl isobutyrate
FL/FR
vanillylidene acetone
FL/FR
vegetable
methional
FL/FR
waxy
allyl nonanoate
FL/FR
ethyl octanoate
FL/FR
ethyl palmitate
FL/FR
methyl laurate
FL/FR
nonanoic acid
FL/FR
2-
nonanol
FL/FR
octyl isobutyrate
FL/FR
delta-
tetradecalactone
FL/FR
2-
tridecanone
FL/FR
undecanoic acid
FL/FR
For Flavor
No flavor group found for these
allyl methyl trisulfide
FL
(E,E)-2,4-
decadien-1-ol
FL/FR
6-
decenoic acid
FL
ortho-
dimethyl hydroquinone
FL/FR
2,5-
dithiahexane
FL
delta-2-
dodecenolactone
FL/FR
farnesyl acetone
FL/FR
S-
methyl 4-methyl pentane thioate
FL
3-
methyl crotonic acid
FL
S-
methyl thiopropionate
FL
3-(
methyl thio) methyl thiophene
FL
acidic
acidic
2-
ethyl butyric acid
FL/FR
levulinic acid
FL/FR
propionic acid
FL
aldehydic
acetyl nonyryl
FL/FR
amber
iso
butyl benzyl carbinol
FL/FR
balsamic
vanillylidene acetone
FL/FR
brown
2-oxo
butyric acid
FL/FR
buttery
butyl laevo-lactate
FL/FR
diacetyl
FL
cabbage
methyl 2-thiofuroate
FL
caramellic
strawberry furanone acetate
FL/FR
coconut
delta-
decalactone
FL/FR
(R)-
massoia lactone
FL
6-
methyl coumarin
FL
delta-
octalactone
FL/FR
creamy
acetoin
FL/FR
acetyl butyryl
FL/FR
acetyl isobutyryl
FL/FR
6-
amyl-alpha-pyrone
FL/FR
butyl butyryl lactate
FL/FR
creamy lactone
FL/FR
mint lactone
FL/FR
delta-
nonalactone
FL/FR
octyl isobutyrate
FL/FR
delta-
undecalactone
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
para-
vanillic acid
FL/FR
para-
vanillyl alcohol
FL/FR
dairy
butyl lactate
FL/FR
methyl (Z)-5-octenoate
FL/FR
earthy
1-
nonen-3-ol
FL/FR
fatty
butter acids
FL/FR
(Z)-
dairy lactone
FL/FR
2,4-
decadien-1-ol
FL/FR
ethyl undecylenate
FL/FR
4-
methyl octanoic acid
FL/FR
nonanoic acid
FL/FR
2,4-
octadien-1-ol
FL
2-
tridecanone
FL/FR
fruity
acetoin acetate
FL/FR
acetyl isovaleryl
FL
gamma-
decalactone
FL/FR
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
green
iso
butyl methyl ketone
FL/FR
(Z)-4-
hepten-1-ol
FL/FR
(Z)-4-
heptenal
FL/FR
(Z)-4-
heptenal diethyl acetal
FL/FR
lactonic
gamma-
octalactone
FL/FR
milky
gamma-
butyrolactone
FL/FR
mushroom
3-
octen-2-ol
FL/FR
sour
butyric acid
FL/FR
spicy
benzylidene acetone
FL
sweet
vanilla oleoresin bali
FL/FR
toasted
acetyl propionyl
FL/FR
tomato
methional
FL/FR
vanilla
ethyl vanillin
FL/FR
ethyl vanillin isobutyrate
FL/FR
ethyl vanillin propylene glycol acetal
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl acetate
FL/FR
vanillyl isobutyrate
FL/FR
waxy
allyl nonanoate
FL/FR
ethyl octanoate
FL/FR
ethyl palmitate
FL/FR
methyl laurate
FL/FR
2-
nonanol
FL/FR
octyl 2-furoate
FL
octyl butyrate
FL/FR
delta-
tetradecalactone
FL/FR
undecanoic acid
FL/FR
 
Potential Uses:
FLcream
FLdairy
 fruity
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 aldehyde C-7 2,3-butane diol acetal
 aldehyde C-7 2,3-butanediol acetal
4,5-dimethyl-2-hexyl-1,3-dioxolane
1,3-dioxolane, 2-hexyl-4,5-dimethyl-
1,3-dioxolane, 4, 5-dimethyl-2-hexyl-
1,3-dioxolane, 4,5-dimethyl-2-hexyl-
 heptanal 2,3-butandiol acetal
 heptanal 2,3-butanediol acetal
 hexyl-4,5-dimethyl-1,3-dioxolane
2-hexyl-4,5-dimethyl-1,3-dioxolane
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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