(E)-6-methyl-3-hepten-2-one

flavor and fragrance agents

2D:
3D:
CAS Number:	20859-10-3
FDA UNII:	UCK6O61TJ3
Category:	flavor and fragrance agents
IUPAC Name:	(E)-6-methyl-3-hepten-2-one
InChI :	InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+
Std.InChI:	InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+
InChIKey :	RSNMTAYSENLHOW-GQCTYLIABC
Std.InChIKey:	RSNMTAYSENLHOW-GQCTYLIASA-N
SMILES :	CC(C)C/C=C/C(=O)C
Molar Refractivity :	39.15 ± 0.3 cm3 (est)
Parachor :	340.0 ± 4.0 cm3 (est)
Index of Refraction :	1.429 ± 0.02 (est)
Surface Tension :	25.2 ± 3.0 dyne/cm (est)
Density :	0.831 ± 0.06 g/cm3 (est)
Polarizability :	15.52 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
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Google Scholar: with word "volatile"	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
PubMed:	Search
NCBI:	Search
JECFA Food Flavoring:	1138 (E)-6-methyl-3-hepten-2-one
DG SANTE Food Flavourings:	07.244 (6E)-methyl-3-hepten-2-one
FEMA Number:	4001 (E)-6-methyl-3-hepten-2-one
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	20859-10-3 ; 6-METHYL-3-HEPTEN-2-ONE, TRANS-

Physical Properties:

Appearance:	colorless clear liquid (est)
Assay:	96.00 to 100.00
Food Chemicals Codex Listed:	No
Specific Gravity:	0.84000 to 0.85000 @ 25.00 °C.
Pounds per Gallon - (est).:	6.990 to 7.073
Refractive Index:	1.43800 to 1.44700 @ 20.00 °C.
Boiling Point:	170.00 to 178.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.962000 mmHg @ 25.00 °C. (est)
Flash Point:	145.00 °F. TCC ( 62.78 °C. )
logP (o/w):	1.973 (est)
Soluble in:
	alcohol
	water, 1208 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

tropical oily green herbal fruity

Cosmetic Information:

None found

Suppliers:

Axsyn

For experimental / research use only.

3-Hepten-2-one,6-methyl-, (3E)-

BOC Sciences

For experimental / research use only.

3-Hepten-2-one,6-methyl-, (3E)-

FCI SAS

6 METHYL T3 HEPTEN 2 ONE

Odor: Tropical fruit, Banana

Kingchem Laboratories

6 METHYL 3 HEPTEN 2 ONE

Odor: Tropical fruit, banana taffy

Parchem

(E)-6-methyl-3-hepten-2-one

Penta International

TRANS-6-METHYL-3-HEPTEN-2-ONE

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 (E)-6-methyl-3-hepten-2-one usage levels up to:
	0.4000 % in the fragrance concentrate.

Maximised Survey-derived Daily Intakes (MSDI-EU):		3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA):		3.00 (μg/capita/day)
Structure Class:		II
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: 20
Click here to view publication 20
		average usual ppm	average maximum ppm
baked goods:		3.00000	6.00000
beverages(nonalcoholic):		1.00000	1.50000
beverages(alcoholic):		1.00000	1.50000
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		2.00000	4.00000
fruit ices:		-	-
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		2.00000	4.00000
imitation dairy:		1.00000	2.00000
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:		1.00000	2.00000
soups:		-	-
sugar substitutes:		-	-
sweet sauces:		-	-

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 204 (FGE.204): Consideration of genotoxicity data on representatives for 18 mono-unsaturated, aliphatic, a,�-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19 by EFSA
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 204 Revision 1 (FGE.204Rev1): consideration of genotoxicity data on representatives for 17 monounsaturated, aliphatic, a,�-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19
View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :5462986

National Institute of Allergy and Infectious Diseases:Data

(E)-6-methylhept-3-en-2-one

Chemidplus:0020859103

References:

	(E)-6-methylhept-3-en-2-one
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	5462986
Pubchem (sid):	135259340

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):	HMDB32403
FooDB:	FDB009838
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Potential Blenders and core components :

For Odor

aldehydic

agrumen nitrile
FR

animal

iso

butyl quinoline
FR

anisic

estragole
FL/FR

ocimum basilicum leaf oil america
FL/FR

balsamic

benzyl benzoate
FL/FR

benzyl salicylate
FL/FR

cinnamyl formate
FL/FR

christmas

pine fragrance
FR

iso

propyl cinnamate
FL/FR

caramellic

2-iso

butyl-3-methyl pyrazine
FL/FR

strawberry furanone acetate
FL/FR

citrus

iso

decyl acetate
FR

ocimene quintoxide
FL/FR

valencene
FL/FR

coconut

delta-

heptalactone
FL/FR

earthy

geosmin
FL/FR

(S)-1-

octen-3-ol
FL/FR

ethereal

ethyl 4-pentenoate
FL/FR

iso

propyl formate
FL/FR

iso

valeraldehyde propylene glycol acetal
FL/FR

fatty

octenal
FL/FR

floral

acetal 318
FR

para-

anisyl butyrate
FL/FR

blue lagoon fragrance
FR

cassis oxime 10%
FR

cassis specialty
FR

cilantro herb oil egypt
FL/FR

black

currant bud concrete
FL/FR

cymbopogon validus leaf oil
FR

dictamnus hispanicus oil
FR

dihydrocitronellyl ethyl ether
FR

dihydroisojasmonate methyl ester
FR

dihydrorose oxide
FR

dimethyl benzyl carbinyl butyrate
FL/FR

2,4-

dimethyl-3-cyclohexene-1-methanol
FR

ethyl linalyl acetal
FR

ethyl linalyl acetate
FR

iso

eugenyl ethyl acetal
FR

gardenia pentyl acetate
FR

gelsone (IFF)
FL/FR

geranium oil egypt
FL/FR

herbal pyran
FR

alpha-

ionone
FL/FR

jasmopyrane (Givaudan)
FR

linden flower absolute
FR

melaleuca ericifolia leaf oil
FR

para-

methyl benzyl acetate
FL/FR

(Z)-

methyl epi-jasmonate
FL/FR

methyl jasmonate
FL/FR

neryl formate
FL/FR

nonanone
FL/FR

(Z)-beta-

ocimene
FL/FR

allo

ocimene
FL/FR

phenethyl acetate
FL/FR

iso

phytol
FL/FR

prenyl salicylate
FL/FR

reseda absolute
FR

rhodinyl butyrate
FL/FR

rhodinyl isobutyrate
FL/FR

rose butanoate
FL/FR

rose pyran
FR

styralyl isobutyrate
FL/FR

tricyclodecenyl acetate
FR

fruity

allyl cyclohexyl propionate
FL/FR

butyl 2-decenoate
FL/FR

butyl bicyclo[3.2.1]-6-octen-2-one
FR

iso

butyl isobutyrate
FL/FR

iso

butyl octanoate
FL/FR

ethyl 2-ethyl acetoacetate
FL/FR

heptyl butyrate
FL/FR

kiwi specialty
FR

lychee fragrance
FR

methyl cyclohexyl acetate
FR

neocaspirene
FL/FR

nerolidyl isobutyrate
FR

octyl butyrate
FL/FR

passion fruit fragrance
FR

iso

propyl 2-methyl butyrate
FL/FR

tropical indene
FR

green

agrumen aldehyde
FR

bark carbaldehyde
FR

birch leaf specialty
FR

iso

butyl heptanoate
FL/FR

iso

butyl methyl ketone
FL/FR

S-sec-

butyl thioisovalerate
FL/FR

carrot leaf oil (daucus carota ssp.maximus)
FR

chrysanthemum carbaldehyde
FR

coriander heptenol
FL/FR

ethyl (E,Z)-2,4-decadienoate
FL/FR

galbanum specialty
FR

heptanal (aldehyde C-7)
FL/FR

heptanal dimethyl acetal
FL/FR

hepten-3-ol
FL/FR

(Z)-4-

heptenal diethyl acetal
FL/FR

heptyl benzoate
FL/FR

(Z)-3-

hexen-1-yl isovalerate
FL/FR

(Z)-3-

hexen-1-yl pyruvate
FL/FR

hexenyl 2-methyl butyrate
FL/FR

hexyl hexanoate
FL/FR

hexyl tiglate
FL/FR

english

ivy leaf absolute
FR

marigold pot absolute
FL/FR

2-(2-

methyl allyl oxy) heptane
FR

methyl-3-hepten-2-one
FL/FR

olive oil absolute
FL/FR

penten-3-ol
FL/FR

phenoxyethyl isobutyrate
FL/FR

privet dioxane
FR

propyl bicyclo(3.2.1)-6-octen-2-one
FR

seaweed absolute (fucus vesiculosus et serratus)
FL/FR

terpinyl propionate
FL/FR

triplal / ethyl anthranilate schiff's base
FR

violet decenol
FR

violet leaf absolute
FL/FR

herbal

alpha-

amyl cinnamyl formate
FL/FR

anethum graveolens herb oil
FL/FR

anethum graveolens herb tincture
FL/FR

anthemis nobilis flower extract
FL/FR

anthemis nobilis flower oil roman
FL/FR

apium graveolens seed oil
FL/FR

apium graveolens seed oil india
FL/FR

artemisia alba oil
FR

barosma betulina leaf oil
FL/FR

sweet

basil absolute
FL/FR

(-)-

bornyl isovalerate
FL/FR

(+)-alpha-

campholenic aldehyde
FL/FR

chrysanthemum ketone
FR

coriander oleoresin
FL/FR

dill weed oil cuba
FL/FR

dill weed oil reunion
FL/FR

dimethyl benzyl carbinyl formate
FL/FR

2-(2,4-

dimethyl-3-cyclohexene-1-yl)-4,4-dimethyl-1,3-oxathiane
FR

herbal carbonate
FR

cis-

herbal cyclohexane
FR

herbal dioxane
FR

herbal heptane
FR

hop absolute
FL/FR

hop oil
FL/FR

lantana camara flower oil
FR

marigold oil mexico
FL/FR

melaleuca leucadendron var. cajuputi leaf oil
FL/FR

1-(2-

methyl allyl oxy) heptane
FR

monarda fistulosa oil
FR

nonisyl formate
FR

octen-3-yl acetate
FL/FR

oregano specialty
FR

origanum oil
FL/FR

origanum oil greece
FL/FR

pentyl acetate
FL/FR

perilla leaf oil
FL/FR

laevo-

perillaldehyde
FL/FR

petroselinum crispum seed oil CO2 extract
FL/FR

phenyl acetaldehyde diisoamyl acetal
FR

prenyl senecioate
FL/FR

rosmarinus officinalis extract
FL/FR

rosmarinus officinalis tincture
FL/FR

tagete oil CO2 extract
FL/FR

theaspirane
FL/FR

thyme absolute
FL/FR

tricyclodecyl acetate
FR

viridiflorol
FL/FR

wormwood oil america
FL/FR

wormwood oil italy
FL/FR

wormwood oil poland
FL/FR

melon

melon heptenal
FL/FR

minty

(-)-

menthone
FL/FR

mossy

treemoss absolute
FR

soapy

methyl anthranilate / hexyl cinnamaldehyde schiff's base
FR

spicy

iso

butyl angelate
FL/FR

cuminaldehyde
FL/FR

origanum majorana oil
FL/FR

outdoors specialty
FR

spicy carbonate
FR

sulfurous

buchu mercaptan
FL/FR

lychee mercaptan acetate
FL/FR

passiflora acetate
FL/FR

S-

tropical 2-thiobutyrate
FL/FR

tropical oxathiane
FL/FR

tropical

cis-

galbanum oxathiane
FL/FR

hexyl 2-methyl-3-pentenoate
FL/FR

nonen-4-olide
FL/FR

passiflora edulis fruit extract
FL/FR

passiflora edulis fruit water
FL/FR

pina colada fragrance
FR

triflaige A (ZEON)
FR

tropical 3-thiobutyrate
FL/FR

waxy

heptyl octanoate
FL/FR

octyl isobutyrate
FL/FR

woody

cinnamyl tiglate
FL/FR

dalbergia sissoo leaf oil
FR

alpha-

farnesene
FL/FR

alpha-

farnesene isomer
FL/FR

louro brasileiro wood oil
FR

sabinene
FL/FR

santol pentenol
FR

verdoxan
FR

woody acetate
FR

yeasty

octen-4-one
FL/FR

For Flavor

No flavor group found for these

acetyl-2-isopropenyl pyridine
FL

alpha-

amyl cinnamyl formate
FL/FR

(-)-

bornyl isovalerate
FL/FR

iso

butyl heptanoate
FL/FR

iso

butyl octanoate
FL/FR

butyl thiazole
FL

S-sec-

butyl thioisovalerate
FL/FR

cinnamyl tiglate
FL/FR

coriander heptenol
FL/FR

dimethyl benzyl carbinyl formate
FL/FR

S-(2,5-

dimethyl-3-furyl) ethane thioate
FL

ethyl 2-(methyl thio) acetate
FL

ethyl 4-pentenoate
FL/FR

fig leaf absolute
FL

heptyl benzoate
FL/FR

(E,E)-2,4-

hexadien-1-ol
FL

melaleuca leucadendron var. cajuputi leaf oil
FL/FR

methyl 2-(methyl thio) acetate
FL

methyl-3-hepten-2-one
FL/FR

neocaspirene
FL/FR

nonen-4-olide
FL/FR

(S)-1-

octen-3-ol
FL/FR

octenal
FL/FR

Potential Uses:

FR	balsam
	fir
FR	floral
FR	green
FR	herbal
FR	pine

Occurrence (nature, food, other):

found in nature

Synonyms:

3-	hepten-2-one, 6-methyl-, (3E)-
6	methyl 3 hepten 2 one
(E)-6-	methyl hept-3-en-2-one
trans-6-	methyl hept-3-en-2-one
(6E)-	methyl-3-hepten-2-one
trans-6-	methyl-3-hepten-2-one
(3E)-6-	methylhept-3-en-2-one
(E)-6-	methylhept-3-en-2-one
trans-6-	methylhept-3-en-2-one

Articles:

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CONTENTS

EU/US Properties Organoleptic EU/US Suppliers Safety Safety in use Safety reference References Other Blenders Uses Occurrence Synonyms Articles