hydroxymethyl hexyl ethyl ketone
3-(hydroxymethyl)-2-octanone
 
Notes:
Flavouring ingredient
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3-(hydroxymethyl)octan-2-one (Click)
CAS Number: 59191-78-5Picture of molecule
ECHA EINECS - REACH Pre-Reg: 261-652-1
FDA UNII: 9O1364HRDW
Nikkaji Web: J308.643G
CoE Number: 11113
XlogP3-AA: 1.80 (est)
Molecular Weight: 158.24086000
Formula: C9 H18 O2
NMR Predictor: Predict (works with chrome or firefox)
Also(can) Contains: 2-pentyl-1-buten-3-one 7.00%
EFSA/JECFA Comments: Racemate (EFFA, 2010a). Min. Assay value 92 %, secondary components to be specified. At least 90%; secondary component 7% 3-methylene-2-octanone. (EFSA)
Category: flavor and fragrance 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
IBM Patents: Obtain
Pubchem Patents: Search
JECFA Food Flavoring: 1839  3-(hydroxymethyl)-2-octanone
Flavis Number: 07.097 (Old)
DG SANTE Food Flavourings: 07.097  3-(hydroxymethyl)octan-2-one
FEMA Number: 3292  3-(hydroxymethyl)-2-octanone
FDA Mainterm: 3-(HYDROXYMETHYL)-2-OCTANONE
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Physical Properties:
Appearance: colorless clear oily liquid (est)
Assay: 92.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.87400 to 0.87800 @  25.00 °C.
Pounds per Gallon - (est).: 7.273 to  7.306
Refractive Index: 1.41600 to 1.42200 @  20.00 °C.
Boiling Point: 244.00 to  245.00 °C. @ 760.00 mm Hg
Boiling Point: 78.00 to  84.00 °C. @ 2.00 mm Hg
Vapor Pressure: 0.005000 mm/Hg @ 25.00 °C. (est)
Flash Point: 213.00 °F. TCC ( 100.56 °C. )
logP (o/w): 1.653 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 2.246e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: fungal
Odor Strength: medium
 musty  herbal  sweet  earthy  
Odor Description:
at 100.00 %. 
musty herbal sweet earthy
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
BOC Sciences
For experimental / research use only.
3-(Hydroxymethyl)octan-2-one
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: flavor and fragrance agents
Recommendation for hydroxymethyl hexyl ethyl ketone usage levels up to:
  0.6000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 15.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1600 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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: 5
Click here to view publication 5
 average usual ppmaverage maximum ppm
baked goods: -10.00000
beverages(nonalcoholic): -0.30000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -10.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: -0.30000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -5.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
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): 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
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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 11, Revision 2 (FGE.11Rev2): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 11, Revision 3 (FGE.11Rev3): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 59191-78-5
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 62148
National Institute of Allergy and Infectious Diseases: Data
 3-(hydroxymethyl)octan-2-one
Chemidplus: 0059191785
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References:
 3-(hydroxymethyl)octan-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 59191-78-5
Pubchem (cid): 62148
Pubchem (sid): 135020132
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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): HMDB37164
FooDB: FDB016159
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
balsamic
 bornyl formateFL/FR
dextro-fenchoneFL/FR
earthy
 dibenzyl etherFL/FR
2-ethyl fencholFL/FR
 heptanal cyclic acetal with glycerolFL/FR
 heptanal glyceryl acetalFL/FR
 methyl undecylenateFL/FR
1-nonen-3-olFL/FR
3-octanolFL/FR
(Z)-4-octen-1-olFL/FR
2-octyl acetateFL/FR
 spathulenol 
fatty
 methyl 10-undecenoateFL/FR
floral
 dihydro-alpha-iononeFL/FR
 geranium oil moroccoFL/FR
 octyl acetateFL/FR
bitter orangeflower water absoluteFL/FR
fruity
2-nonanoneFL/FR
green
 earthy acetalFL/FR
(E)-4-hexen-1-ol 
(Z)-4-hexen-1-olFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
herbal
 geranium concreteFL/FR
 herbal ketoneFR
2-methyl-3-buten-2-olFL/FR
2-tridecanoneFL/FR
 
For Flavor
 
No flavor group found for these
 bornyl formateFL/FR
 earthy acetalFL/FR
 heptanal cyclic acetal with glycerolFL/FR
 heptanal glyceryl acetalFL/FR
tris(methyl thio) methaneFL
 methyl undecylenateFL/FR
2-methyl-3-buten-2-olFL/FR
1,5-octadien-3-olFL
(Z)-4-octen-1-olFL/FR
2-octyl acetateFL/FR
 octyl acetateFL/FR
 spathulenol 
cheesy
2-nonanoneFL/FR
cooling
dextro-fenchoneFL/FR
earthy
2-ethyl fencholFL/FR
1-nonen-3-olFL/FR
fatty
2-tridecanoneFL/FR
floral
 dihydro-alpha-iononeFL/FR
 geranium oil moroccoFL/FR
bitter orangeflower water absoluteFL/FR
fruity
 dibenzyl etherFL/FR
green
(Z)-4-hexen-1-olFL/FR
(E)-4-hexen-1-ol 
 phenyl acetaldehyde dimethyl acetalFL/FR
herbal
 geranium concreteFL/FR
 oregano oleoresinFL
musty
3-octanolFL/FR
phenolic
 propyl 2-furoateFL
waxy
 methyl 10-undecenoateFL/FR
 octyl 2-furoateFL
 
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Potential Uses:
 earth humusFR
 fungus mushroomFR
 herbalFR
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
3-hydroxymethyl-2-octanone
3-(hydroxymethyl) octan-2-one
3-(hydroxymethyl)-2-octanone
3-(hydroxymethyl)octan-2-one
2-octanone, 3-(hydroxymethyl)-
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Articles:
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