(E)-oct-2-en-4-one (Click)
IUPAC Name: (E)-oct-2-en-4-one
Std.InChI: InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
InChI: InChI=1/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
Std.InChIKey: FMDLEUPBHMCPQV-GQCTYLIASA-N
InChIKey: FMDLEUPBHMCPQV-GQCTYLIABU
SMILES: CCCCC(=O)/C=C/C
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CAS Number: | 4643-27-0 |
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ECHA EINECS - REACH Pre-Reg: | 225-071-7 |
FDA UNII: | C9NB51LMXT |
Nikkaji Web: | J297.862H |
MDL: | MFCD00061023 |
CoE Number: | 2313 |
XlogP3-AA: | 2.10 (est) |
Molecular Weight: | 126.19878000 |
Formula: | C8 H14 O |
NMR Predictor: | Predict (works with chrome or firefox) |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
Appearance: | colorless to pale yellow clear liquid (est) |
Assay: | 96.00 to 100.00 %
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Food Chemicals Codex Listed: | No |
Boiling Point: | 179.00 to 180.00 °C. @ 760.00 mm Hg
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Vapor Pressure: | 0.897000 mm/Hg @ 25.00 °C. (est) |
Flash Point: | 136.00 °F. TCC ( 57.78 °C. )
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logP (o/w): | 2.157 (est) |
Shelf Life: | 12.00 month(s) or longer if stored properly. |
Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
Soluble in: |
| alcohol | | water, 1045 mg/L @ 25 °C (est) |
Organoleptic Properties:
Odor Type: | yeasty |
Odor Strength: | high , recommend smelling in a 1.00 % solution or less |
| yeasty jammy tropical fruity mushroom metallic |
Odor Description: at 1.00 % in dipropylene glycol. | yeast jam preserves tropical fruit mushroom metallic |
| yeasty fruity mushroom metallic bready pineapple horseradish earthy |
Odor Description: at 1.00 %. | Yeasty, fruity, mushroom, metallic, bready, pineapple, horseradish, earthy Mosciano, Gerard P&F 26, No. 3, 80, (2001) |
| vegetable green earthy horseradish fishy earthy ketonic onion musty tropical yeasty bready mushroom fermented |
Taste Description: at 2.00 ppm. | Vegetable green earthy, horseradish, anchovy, earthy, ketonic, onion, musty, tropical lift, yeasty, bready, mushroom, fermented Mosciano, Gerard P&F 26, No. 3, 80, (2001) |
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Cosmetic Information:
Suppliers:
Safety Information:
Preferred SDS: View |
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Hazards identification |
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Classification of the substance or mixture |
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
None found. |
GHS Label elements, including precautionary statements |
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Pictogram | |
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Hazard statement(s) |
None found. |
Precautionary statement(s) |
None found. |
Oral/Parenteral Toxicity: |
Not determined
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Dermal Toxicity: |
Not determined
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Inhalation Toxicity: |
Not determined
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Safety in Use Information:
Category: | flavor and fragrance agents |
Recommendation for 2-octen-4-one usage levels up to: | | 0.2000 % in the fragrance concentrate.
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Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.85 (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: 12 |
Click here to view publication 12 |
| average usual ppm | average maximum ppm |
baked goods: | - | - |
beverages(nonalcoholic): | - | 1.00000 |
beverages(alcoholic): | - | 1.00000 |
breakfast cereal: | - | - |
cheese: | - | - |
chewing gum: | - | 10.00000 |
condiments / relishes: | - | - |
confectionery froastings: | - | 5.00000 |
egg products: | - | - |
fats / oils: | - | - |
fish products: | - | - |
frozen dairy: | - | 1.00000 |
fruit ices: | - | - |
gelatins / puddings: | - | 1.00000 |
granulated sugar: | - | - |
gravies: | - | - |
hard candy: | - | - |
imitation dairy: | - | - |
instant coffee / tea: | - | - |
jams / jellies: | - | - |
meat products: | - | - |
milk products: | - | 1.00000 |
nut products: | - | - |
other grains: | - | - |
poultry: | - | - |
processed fruits: | - | - |
processed vegetables: | - | - |
reconstituted vegetables: | - | - |
seasonings / flavors: | - | - |
snack foods: | - | - |
soft candy: | - | - |
soups: | - | - |
sugar substitutes: | - | - |
sweet sauces: | - | - |
Safety References:
References:
Other Information:
Potential Blenders and core components note
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For Odor |
No odor group found for these |
2,5- | dimethyl-3,6-diethyl pyrazine | |
| gentiana lutea root extract | FL/FR |
2,5- | lutidine | |
2-( | pyridyl-2)-methyl methyl sulfide | |
| dibutyl sulfide | FL/FR |
| dipropyl disulfide | FL/FR |
balsamic |
| bornyl formate | FL/FR |
iso | propyl cinnamate | FL/FR |
caramellic |
2-iso | butyl-3-methyl pyrazine | FL/FR |
| maltyl isobutyrate | FL/FR |
| strawberry furanone acetate | FL/FR |
chocolate |
2,4,5- | trimethyl thiazole | FL/FR |
citrus |
2- | heptanol | FL/FR |
| methyl heptenone | FL/FR |
coconut |
delta- | heptalactone | FL/FR |
coumarinic |
| phthalide | FL/FR |
earthy |
1- | nonen-3-ol | FL/FR |
1- | octen-3-ol | FL/FR |
ethereal |
2- | methyl valeraldehyde | FL/FR |
iso | propyl formate | FL/FR |
iso | valeraldehyde propylene glycol acetal | FL/FR |
fermented |
| butyl laevo-lactate | FL/FR |
| propyl nonanoate | FL/FR |
floral |
| acetal 318 | FR |
para- | anisyl butyrate | FL/FR |
| blue lagoon fragrance | FR |
| cassis specialty | FR |
black | currant bud concrete | FL/FR |
6,8- | dimethyl-2-nonanol | FR |
| ethyl linalyl acetate | FR |
iso | eugenyl ethyl acetal | FR |
alpha- | ionone | FL/FR |
| linalool oxide | FL/FR |
| octyl acetate | FL/FR |
| phenethyl acetate | FL/FR |
| phenethyl butyrate | FL/FR |
2- | phenyl propyl acetate | FL/FR |
| rhodinyl butyrate | FL/FR |
| rhodinyl isobutyrate | FL/FR |
| rose butanoate | FL/FR |
(Z)- | rose oxide | FL/FR |
| styralyl isobutyrate | FL/FR |
fruity |
| allyl cyclohexyl propionate | FL/FR |
| amyl formate | FL/FR |
iso | amyl isovalerate | FL/FR |
iso | butyl isobutyrate | FL/FR |
| butyl isobutyrate | FL/FR |
2-iso | butyl-5-methyl thiazole | |
neo | caspirene | FL/FR |
| ethyl 3,5,5-trimethyl hexanoate | FR |
| geranyl methyl tiglate | |
| heptyl butyrate | FL/FR |
| kiwi specialty | FR |
| lychee fragrance | FR |
| methyl cyclohexyl acetate | FR |
2- | pentyl furan | FL/FR |
| tropical indene | FR |
| tropical ionone | FL/FR |
| tropical thiazole | FL/FR |
| tropical trithiane | FL/FR |
fungal |
| methyl 2-furoate | FL/FR |
green |
| acetaldehyde butyl phenethyl acetal | FL/FR |
| allyl phenethyl ether | FR |
iso | butyl methyl ketone | FL/FR |
2-iso | butyl thiazole | FL/FR |
| cortex pyridine | FL/FR |
| ethyl (E,Z)-2,4-decadienoate | FL/FR |
| fern absolute | |
| galbanum decatriene | FL/FR |
| galbanum specialty | FR |
| geranium absolute | FL/FR |
| heptanal dimethyl acetal | FL/FR |
(Z)-2- | hexen-1-ol | FL/FR |
(Z)-3- | hexen-1-yl isovalerate | FL/FR |
(Z)-3- | hexen-1-yl tiglate | FL/FR |
| hexyl hexanoate | FL/FR |
(Z)- | leaf acetal | FL/FR |
| methyl heptine carbonate | FL/FR |
| nerol oxide | FL/FR |
(Z,Z)-3,6- | nonadien-1-ol | FL/FR |
(Z)-1,5- | octadien-3-ol | |
1- | penten-3-ol | FL/FR |
| phenoxyethyl isobutyrate | FL/FR |
1- | phenyl-2-pentanol | FL/FR |
2,2,4- | trimethyl-1,3-oxathiane | |
herbal |
| barosma betulina leaf oil | FL/FR |
3- | butylidene phthalide | FL/FR |
(S)- | campholene acetate | FL/FR |
6- | hydroxydihydrotheaspirane (mixture of isomers) | FL/FR |
(E)-6- | methyl-3-hepten-2-one | FL/FR |
1- | octen-3-yl acetate | FL/FR |
| thymyl methyl ether | FL/FR |
| viridiflorol | FL/FR |
licorice |
| glycyrrhiza glabra root extract | FL/FR |
metallic |
1,4- | dipentyl-6,8-dioxabicyclo(3.2.1)octane | FR |
mushroom |
1- | octen-3-yl butyrate | FL/FR |
musty |
| cocoa butenal | FL/FR |
2- | methyl-3-propyl pyrazine | FL/FR |
| buchu mercaptan | FL/FR |
| cassis pentanone | FL/FR |
| lychee mercaptan acetate | FL/FR |
3-( | methyl thio) hexanol | FL/FR |
| passiflora acetate | FL/FR |
S- | tropical 2-thiobutyrate | FL/FR |
4- | tropical oxathiane | FL/FR |
tropical |
cis- | galbanum oxathiane | FL/FR |
| hexyl 2-methyl-3-pentenoate | FL/FR |
3- | nonen-4-olide | FL/FR |
| passiflora edulis fruit extract | FL/FR |
| passiflora edulis fruit water | FL/FR |
| passion fruit fragrance | FR |
| pina colada fragrance | FR |
| psidium guajava fruit extract | FL/FR |
| triflaige A | FR |
| tropical 3-thiobutyrate | FL/FR |
waxy |
| octyl isobutyrate | FL/FR |
woody |
alpha- | farnesene | FL/FR |
alpha- | farnesene isomer | FL/FR |
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For Flavor |
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No flavor group found for these |
| benzyl disulfide | FL |
| bornyl formate | FL/FR |
2-iso | butyl-5-methyl thiazole | |
neo | caspirene | FL/FR |
S-(2,5- | dimethyl-3-furyl) ethane thioate | FL |
| ethyl 2-(methyl thio) acetate | FL |
| ethyl 3-octenoate | FL |
| fern absolute | |
| methyl 2-(methyl thio) acetate | FL |
(E)-6- | methyl-3-hepten-2-one | FL/FR |
3- | nonen-4-olide | FL/FR |
(Z)-1,5- | octadien-3-ol | |
2- | phenyl propyl acetate | FL/FR |
S- | prenyl thioisobutyrate | FL |
S- | prenyl thioisovalerate | FL |
| propyl nonanoate | FL/FR |
| sorbyl propionate | FL |
| styralyl isobutyrate | FL/FR |
2,2,4- | trimethyl-1,3-oxathiane | |
S- | tropical 2-thiobutyrate | FL/FR |
| viridiflorol | FL/FR |
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| allyl thiohexanoate | FL |
alliaceous |
| allyl thiopropionate | FL |
| dipropyl disulfide | FL/FR |
| tropical thiazole | FL/FR |
anisic |
para- | anisyl butyrate | FL/FR |
balsamic |
iso | propyl cinnamate | FL/FR |
bitter |
2-( | pyridyl-2)-methyl methyl sulfide | |
buttery |
| butyl laevo-lactate | FL/FR |
camphoreous |
6- | hydroxydihydrotheaspirane (mixture of isomers) | FL/FR |
caramellic |
| methyl 2-furoate | FL/FR |
| strawberry furanone acetate | FL/FR |
celery |
3- | butylidene phthalide | FL/FR |
cheesy |
| methyl ketones | FL |
coffee |
| diisoamyl thiomalate | FL |
2,5- | dimethyl-3,6-diethyl pyrazine | |
coumarinic |
| phthalide | FL/FR |
creamy |
| octyl isobutyrate | FL/FR |
| triacetin | FL |
earthy |
2- | methyl-3-propyl pyrazine | FL/FR |
1- | nonen-3-ol | FL/FR |
floral |
alpha- | ionone | FL/FR |
| rhodinyl butyrate | FL/FR |
| rhodinyl isobutyrate | FL/FR |
| tropical ionone | FL/FR |
fruity |
| allyl cyclohexyl propionate | FL/FR |
| amyl formate | FL/FR |
iso | butyl isobutyrate | FL/FR |
| butyl isobutyrate | FL/FR |
black | currant bud concrete | FL/FR |
| geranyl methyl tiglate | |
2- | heptanol | FL/FR |
2,4- | hexadien-1-ol | FL |
| hexyl 2-methyl-3-pentenoate | FL/FR |
| hexyl hexanoate | FL/FR |
3- | mercaptohexyl hexanoate | FL |
| passion fruit distillates | FL |
| phenethyl butyrate | FL/FR |
1- | phenyl-2-pentanol | FL/FR |
iso | propyl formate | FL/FR |
| rose butanoate | FL/FR |
4- | tropical oxathiane | FL/FR |
| tropical trithiane | FL/FR |
iso | valeraldehyde propylene glycol acetal | FL/FR |
green |
| acetaldehyde butyl phenethyl acetal | FL/FR |
iso | amyl isovalerate | FL/FR |
iso | butyl methyl ketone | FL/FR |
2-iso | butyl thiazole | FL/FR |
2-iso | butyl-3-methyl pyrazine | FL/FR |
| cassis pentanone | FL/FR |
| cocoa butenal | FL/FR |
| cortex pyridine | FL/FR |
| dibutyl sulfide | FL/FR |
| dihydroxyacetophenone (mixed isomers) | FL |
| ethyl (E,Z)-2,4-decadienoate | FL/FR |
alpha- | farnesene | FL/FR |
alpha- | farnesene isomer | FL/FR |
| galbanum decatriene | FL/FR |
cis- | galbanum oxathiane | FL/FR |
| gentiana lutea root extract | FL/FR |
| geranium absolute | FL/FR |
| heptanal dimethyl acetal | FL/FR |
| heptyl butyrate | FL/FR |
(Z)-2- | hexen-1-ol | FL/FR |
(Z)-3- | hexen-1-yl isovalerate | FL/FR |
(Z)-3- | hexen-1-yl tiglate | FL/FR |
2- | hexyl pyridine | FL |
| horseradish oil | FL |
(Z)- | leaf acetal | FL/FR |
| linalool oxide | FL/FR |
| methyl heptenone | FL/FR |
| methyl heptine carbonate | FL/FR |
3- | methyl pyridine | FL |
4- | methyl thiazole | FL |
| nerol oxide | FL/FR |
1- | octen-3-yl acetate | FL/FR |
4- | penten-1-yl acetate | FL |
1- | penten-3-ol | FL/FR |
2- | pentyl furan | FL/FR |
| phenoxyethyl isobutyrate | FL/FR |
| propylene glycol acetone ketal | FL |
(Z)- | rose oxide | FL/FR |
herbal |
| barosma betulina leaf oil | FL/FR |
| buchu oil fractions | FL |
honey |
| phenethyl acetate | FL/FR |
jammy |
(S)- | campholene acetate | FL/FR |
| maltyl isobutyrate | FL/FR |
juicy |
| lychee mercaptan acetate | FL/FR |
lactonic |
delta- | heptalactone | FL/FR |
licorice |
| glycyrrhiza glabra root extract | FL/FR |
metallic |
3-( | methyl thio) hexanol | FL/FR |
mushroom |
1- | octen-3-ol | FL/FR |
1- | octen-3-yl butyrate | FL/FR |
musty |
| thymyl methyl ether | FL/FR |
nutty |
2,4,5- | trimethyl thiazole | FL/FR |
roasted |
2,5- | lutidine | |
sulfurous |
| buchu mercaptan | FL/FR |
| methyl 2-(methyl thio) butyrate | FL |
| methyl thiomethyl butyrate | FL |
| tropical 3-thiobutyrate | FL/FR |
tropical |
| anacardium occidentale fruit puree | FL |
3- | mercaptohexyl butyrate | FL |
| passiflora acetate | FL/FR |
| passiflora edulis fruit extract | FL/FR |
| passiflora edulis fruit water | FL/FR |
| psidium guajava fruit extract | FL/FR |
vegetable |
2- | methyl valeraldehyde | FL/FR |
waxy |
(Z,Z)-3,6- | nonadien-1-ol | FL/FR |
| octyl acetate | FL/FR |
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Potential Uses:
Occurrence (nature, food, other): note
Synonyms:
| butyl propenyl ketone | | oct-2-en-4-one | (2E)- | oct-2-en-4-one | (E)- | oct-2-en-4-one | 2 | octen 4 one | (2E)-2- | octen-4-one | 2- | octen-4-one 96% trans | 2- | octen-4-one natural | | octen-4-one-2 | | propenyl butyl ketone |
Articles:
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