EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

hydroxymethyl hexyl ethyl ketone
3-(hydroxymethyl)-2-octanone

Sponsors

Name:3-(hydroxymethyl)octan-2-one
CAS Number: 59191-78-5Picture of molecule3D/inchi
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
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:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-(HYDROXYMETHYL)-2-OCTANONE
 
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
 
Organoleptic Properties:
Odor Type: fungal
Odor Strength:medium
musty herbal sweet earthy
Odor Description:at 100.00 %. musty herbal sweet earthy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
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
 
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: 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
 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
 
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
 
References:
 3-(hydroxymethyl)octan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:59191-78-5
Pubchem (cid):62148
Pubchem (sid):135020132
 
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
 
Potential Blenders and core components note
For Odor
balsamic
iso
bornyl acetate
FL/FR
bornyl formate
FL/FR
iso
bornyl phenyl acetate
FL/FR
dextro-
fenchone
FL/FR
fenchyl acetate
FL/FR
citrus
beta-
bisabolol
FL/FR
2-
heptanol
FL/FR
verbena absolute france
FL/FR
dry
osthol
CS
earthy
dibenzyl ether
FL/FR
2-
ethyl fenchol
FL/FR
heptanal cyclic acetal with glycerol
FL/FR
heptanal glyceryl acetal
FL/FR
methyl undecylenate
FL/FR
1-
nonen-3-ol
FL/FR
3-
octanol
FL/FR
(Z)-4-
octen-1-ol
FL/FR
2-
octyl acetate
FL/FR
fatty
methyl 10-undecenoate
FL/FR
floral
dihydro-alpha-ionone
FL/FR
geranium oil morocco
FL/FR
lavender oil
FL/FR
para-
methyl benzyl acetate
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
octyl acetate
FL/FR
bitter
orangeflower water absolute
FL/FR
phenyl acetaldehyde 2,3-butylene glycol acetal
FL/FR
rose undecene
FR
fruity
benzyl isovalerate
FL/FR
2-
nonanone
FL/FR
green
earthy acetal
FL/FR
(Z)-4-
hexen-1-ol
FL/FR
phenyl acetaldehyde dimethyl acetal
FL/FR
1-
phenyl-2-pentanol
FL/FR
herbal
arnica flower oil
FR
geranium concrete
FL/FR
herbal ketone
FR
matricaria chamomilla flower oil
FL/FR
2-
methyl-3-buten-2-ol
FL/FR
tea leaf absolute
FL/FR
spicy
caraway seed oleoresin
FL/FR
gingergrass oil
FR
tobacco
2,6,6-
trimethyl-2-hydroxycyclohexanone
FL/FR
waxy
2-
tridecanone
FL/FR
For Flavor
No flavor group found for these
bornyl formate
FL/FR
iso
bornyl phenyl acetate
FL/FR
capsicum oleoresin CO2 extract
FL
earthy acetal
FL/FR
heptanal cyclic acetal with glycerol
FL/FR
heptanal glyceryl acetal
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
tris(
methyl thio) methane
FL
2-
methyl-3-buten-2-ol
FL/FR
1,5-
octadien-3-ol
FL
(Z)-4-
octen-1-ol
FL/FR
2-
octyl acetate
FL/FR
2-
pentyl-1-buten-3-one
FL
phenyl acetaldehyde 2,3-butylene glycol acetal
FL/FR
2,6,6-
trimethyl-2-hydroxycyclohexanone
FL/FR
acidic
acidic
(E)-2-
hexenoic acid
FL
berry
dihydro-alpha-ionone
FL/FR
cheesy
2-
nonanone
FL/FR
citrus
beta-
bisabolol
FL/FR
verbena absolute france
FL/FR
cooling
dextro-
fenchone
FL/FR
earthy
2-
ethyl fenchol
FL/FR
1-
nonen-3-ol
FL/FR
fatty
2-
tridecanone
FL/FR
floral
geranium oil morocco
FL/FR
bitter
orangeflower water absolute
FL/FR
fruity
benzyl isovalerate
FL/FR
dibenzyl ether
FL/FR
2-
heptanol
FL/FR
para-
methyl benzyl acetate
FL/FR
1-
phenyl-2-pentanol
FL/FR
green
(Z)-4-
hexen-1-ol
FL/FR
phenyl acetaldehyde dimethyl acetal
FL/FR
herbal
geranium concrete
FL/FR
lavender oil
FL/FR
matricaria chamomilla flower oil
FL/FR
oregano oleoresin
FL
musty
3-
octanol
FL/FR
phenolic
propyl 2-furoate
FL
spicy
caraway seed oleoresin
FL/FR
tea
tea leaf absolute
FL/FR
waxy
methyl 10-undecenoate
FL/FR
methyl undecylenate
FL/FR
octyl 2-furoate
FL
octyl acetate
FL/FR
woody
iso
bornyl acetate
FL/FR
fenchyl acetate
FL/FR
 
Potential Uses:
FRearth
FRfungus
FRherbal
 
Occurrence (nature, food, other):note
 not found in nature
 
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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Notes:
Flavouring ingredient
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