hydroxymethyl hexyl ethyl ketone, 59191-78-5

Supplier Sponsors

Best of Chemicals Supplier
Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds.
BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services.
BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies.
Email:	Marketing
US Email:	Marketing
Email:	Sales
US Email:	Sales
Voice: 1-631-485-4226
Fax: 1-631-614-7828
US Voice: 1-631-485-4226
US Fax: 1-631-614-7828
Europe	44-203-286-1088
Facebook
Twitter
Linkedin
Blog
Get the App!
CODE102774 CODE102774
Product(s):
59191-78-5 3-(Hydroxymethyl)octan-2-one

Chemical sources Association Inc

Exchange of knowledge
Need This Item for Flavor? You can contact the Chemical Sources Association.
Events
Links
CODE102774 CODE102774
Product(s):

Name:	3-(hydroxymethyl)octan-2-one
CAS Number:	59191-78-5	3D/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, Edge 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
PubMed:	Search
NCBI:	Search
JECFA Food Flavoring:	1839 3-(hydroxymethyl)-2-octanone
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 (SATF):	59191-78-5 ; 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 mmHg @ 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

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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 ppm	average 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/kg	maximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0):		3.00000	15.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0):		2.00000	10.00000
Edible ices, including sherbet and sorbet (03.0):		3.00000	15.00000
Processed fruit (04.1):		2.00000	10.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2):		-	-
Confectionery (05.0):		4.00000	20.00000
Chewing gum (05.3):		-	-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0):		2.00000	10.00000
Bakery wares (07.0):		5.00000	25.00000
Meat and meat products, including poultry and game (08.0):		1.00000	5.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0):		1.00000	5.00000
Eggs and egg products (10.0):		-	-
Sweeteners, including honey (11.0):		-	-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0):		2.00000	10.00000
Foodstuffs intended for particular nutritional uses (13.0):		3.00000	15.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		2.00000	10.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2):		4.00000	20.00000
Ready-to-eat savouries (15.0):		5.00000	25.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0):		2.00000	10.00000

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

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

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 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):	View
HMDB (The Human Metabolome Database):	HMDB37164
FooDB:	FDB016159
ChemSpider:	View