hexanal butane-2,3-diol acetal
4,5-dimethyl-2-pentyl-1,3-dioxolane
 
Notes:
Used as a food additive [EAFUS]
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4,5-dimethyl-2-pentyl-1,3-dioxolane (Click)
CAS Number: 155639-75-1Picture of molecule
FDA UNII: 3X15X3C17Q
XlogP3-AA: 3.10 (est)
Molecular Weight: 172.26780000
Formula: C10 H20 O2
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
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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: 1737  hexanal butane-2,3-diol acetal
FEMA Number: 4384  hexanal butane-2,3-diol acetal
FDA Mainterm: HEXANAL BUTANE-2,3-DIOL ACETAL
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.84500 to 0.85100 @  25.00 °C.
Pounds per Gallon - (est).: 7.031 to  7.081
Refractive Index: 1.43000 to 1.43700 @  20.00 °C.
Boiling Point: 211.00 to  213.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure: 0.462000 mm/Hg @ 25.00 °C. (est)
Flash Point: 160.00 °F. TCC ( 71.11 °C. )
logP (o/w): 2.877 (est)
Soluble in:
 alcohol
 water, 196.3 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: fatty
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 sweet  fatty  green  
Odor Description:
at 10.00 % in dipropylene glycol. 
sweet fatty green
  
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Cosmetic Information:
None found
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Suppliers:
Parchem
hexanal butane-2,3-diol acetal
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
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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
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Safety in Use Information:
Category: flavoring agents
Recommendation for hexanal butane-2,3-diol acetal usage levels up to:
 not for fragrance use.
 
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: 23
Click here to view publication 23
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 0.400002.00000
beverages(alcoholic): 0.600003.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: 0.600003.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 2.0000010.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: 1.000005.00000
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 2.00000-
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11084346
National Institute of Allergy and Infectious Diseases: Data
 4,5-dimethyl-2-pentyl-1,3-dioxolane
Chemidplus: 0155639751
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References:
 4,5-dimethyl-2-pentyl-1,3-dioxolane
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 11084346
Pubchem (sid): 135318273
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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): HMDB32315
FooDB: FDB009563
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 hexanal hexyl isoamyl acetalFL/FR
aldehydic
 dodecanal (aldehyde C-12 lauric)FL/FR
 octanal (aldehyde C-8)FL/FR
 undecanalFL/FR
isovaleraldehydeFL/FR
balsamic
 guaiyl acetateFL/FR
annus wormwood oil franceFL/FR
buttery
 acetoinFL/FR
 acetyl isobutyrylFL/FR
2-tetradecenalFL/FR
ethereal
isoamyl acetoacetateFL/FR
3-decen-2-oneFL/FR
(E,Z)-2,6-dodecadienalFL/FR
 methyl 2-hexenoateFL/FR
6-methyl-5-hepten-2-one propylene glycol acetalFL/FR
(E)-2-nonenalFL/FR
2-nonenalFL/FR
2-octenalFL/FR
(E)-2-octenalFL/FR
floral
 amyl salicylateFL/FR
 citronellalFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 ethyl anthranilateFL/FR
beta-iononeFL/FR
 jasmin absolute (from chassis)FL/FR
 jasmin absolute (from pommade)FL/FR
 linaloolFL/FR
 rhodinyl phenyl acetateFL/FR
fruity
 allyl hexanoateFL/FR
 amyl hexanoateFL/FR
isoamyl octanoateFL/FR
isobutyl isovalerateFL/FR
 ethyl hexanoateFL/FR
(E)-2-hepten-1-yl acetateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 octyl propionateFL/FR
 propyl heptanoateFL/FR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
(E)-2-undecenalFL/FR
green
 cilantro leaf oilFL/FR
 dodecanal dimethyl acetalFL/FR
 heptanal (aldehyde C-7)FL/FR
 heptanal cyclic propylene acetalFL/FR
1-heptanolFL/FR
3-heptanoneFL/FR
2-heptenalFL/FR
(Z)-4-heptenalFL/FR
2-heptyl furanFL/FR
 hexanal (aldehyde C-6)FL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexenalFL/FR
 hexyl phenyl acetateFL/FR
 nerol oxideFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadienalFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-2-nonen-1-olFL/FR
(E)-2-octen-1-yl acetateFL/FR
herbal
alpha-amyl cinnamyl formateFL/FR
 melaleuca leucadendron cajaputi oilFL/FR
3-octyl acetateFL/FR
honey
 phenyl pyruvic acidFL/FR
minty
 spearmint absoluteFL/FR
spicy
 cumin seed absoluteFL/FR
terpenic
D-(+)-beta-pineneFL/FR
waxy
9-decenoic acidFL/FR
 heptyl octanoateFL/FR
2,4-nonadien-1-olFL/FR
 propyl decanoateFL/FR
delta-tetradecalactoneFL/FR
 
For Flavor
 
No flavor group found for these
alpha-amyl cinnamyl formateFL/FR
9-decen-2-oneFL
 elecampane root absoluteFL
 epoxy-2-decenalFL
 ethyl anthranilateFL/FR
 furfuryl hexanoateFL
 guaiyl acetateFL/FR
(E,E)-2,4-heptadien-1-olFL
 heptanal (aldehyde C-7)FL/FR
 heptanal cyclic propylene acetalFL/FR
(E)-2-hepten-1-yl acetateFL/FR
2-heptenalFL/FR
 hexanal hexyl isoamyl acetalFL/FR
 hexanal octane-1,3-diol acetalFL
 hexyl (E)-2-hexenoateFL
 melaleuca leucadendron cajaputi oilFL/FR
 methyl 2-hexenoateFL/FR
6-methyl octanalFL
3-methyl-2-cyclopenten-1-oneFL
6-methyl-5-hepten-2-one propylene glycol acetalFL/FR
2-octenalFL/FR
D-(+)-beta-pineneFL/FR
 propyl decanoateFL/FR
2-propyl pyridineFL
2-tetradecenalFL/FR
annus wormwood oil franceFL/FR
(±)-3-(methyl thio) heptanalFL
aldehydic
 octanal (aldehyde C-8)FL/FR
aromatic
 amyl salicylateFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
buttery
delta-tetradecalactoneFL/FR
citrus
 cilantro leaf oilFL/FR
 linaloolFL/FR
creamy
 acetoinFL/FR
 acetyl isobutyrylFL/FR
estery
 octyl propionateFL/FR
fatty
2,4-decadienalFL
(E,E)-2,4-heptadienalFL
2-heptyl furanFL/FR
2,4-nonadien-1-olFL/FR
2,4-nonadienalFL
(Z)-2-nonen-1-olFL/FR
2-nonenalFL/FR
(E)-2-octenalFL/FR
floral
 citronellalFL/FR
 jasmin absolute (from chassis)FL/FR
 jasmin absolute (from pommade)FL/FR
fruity
 allyl hexanoateFL/FR
isoamyl acetoacetateFL/FR
 amyl hexanoateFL/FR
isoamyl octanoateFL/FR
 ethyl hexanoateFL/FR
 hexyl phenyl acetateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-methyl butyrateFL/FR
 methyl 3-nonenoateFL/FR
 octen-1-yl cyclopentanoneFL/FR
 strawberry glycidate 1 (aldehyde C-16 (so-called))FL/FR
isovaleraldehydeFL/FR
green
isobutyl isovalerateFL/FR
3-decen-2-oneFL/FR
 dihydroxyacetophenone (mixed isomers)FL
(E,Z)-2,6-dodecadienalFL/FR
 dodecanal dimethyl acetalFL/FR
(E)-2-heptenalFL
(Z)-4-heptenalFL/FR
2,4-hexadienalFL
 hexanal (aldehyde C-6)FL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexenalFL/FR
2-hexyl pyridineFL
 nerol oxideFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
(E,Z)-2,6-nonadienalFL/FR
(E)-2-nonen-1-olFL/FR
(E)-2-nonenalFL/FR
2,4-octadienalFL
(E,E)-2,4-octadienalFL
(E)-2-octen-1-yl acetateFL/FR
3-octyl acetateFL/FR
ketonic
3-heptanoneFL/FR
minty
 spearmint absoluteFL/FR
phenolic
 phenyl pyruvic acidFL/FR
soapy
 dodecanal (aldehyde C-12 lauric)FL/FR
solvent
1-heptanolFL/FR
spicy
 cumin seed absoluteFL/FR
waxy
9-decenoic acidFL/FR
 heptyl octanoateFL/FR
 propyl heptanoateFL/FR
 rhodinyl phenyl acetateFL/FR
 undecanalFL/FR
(E)-2-undecenalFL/FR
woody
beta-iononeFL/FR
 
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Potential Uses:
 greenFL
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 aldehyde C-6 butane-2,3-diol acetal
4,5-dimethyl-2-pentyl-1,3-dioxolane
1,3-dioxolane, 4,5-dimethyl-2-pentyl-
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