[(Z)-hex-3-enyl] 3-methylbutanoate (Click)
IUPAC Name: [(Z)-hex-3-enyl] 3-methylbutanoate
Std.InChI: InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChI: InChI=1/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
Std.InChIKey: AIQLNKITFBJPFO-WAYWQWQTSA-N
InChIKey: AIQLNKITFBJPFO-WAYWQWQTBH
SMILES: O=C(OCC\C=C/CC)CC(C)C
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| CAS Number: | 35154-45-1 |
| % from: | 98.00% to 99.90% |
| ECHA EC Number: | 252-404-3 |
| Beilstein Number: | 2433447 |
| MDL: | MFCD00036533 |
| FEMA Number: | 3498 |
| XlogP3-AA: | 3.20 (est) |
| Molecular Weight: | 184.27880000 |
| Formula: | C11 H20 O2 |
| NMR Predictor: | Predict |
| Also(can) Contains: | (E)-3-hexen-1-yl isovalerate |
| Category: | flavor and fragrance agents |
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| 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 |
| FEMA Number: | 3498 cis-3-hexenyl isovalerate |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.87400 to 0.87600 @ 25.00 °C.
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| Pounds per Gallon - (est).: | 7.273 to 7.289
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| Refractive Index: | 1.42900 to 1.43500 @ 20.00 °C.
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| Boiling Point: | 98.00 °C. @ 15.00 mm Hg
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| Boiling Point: | 199.00 °C. @ 760.00 mm Hg
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| Acid Value: | 2.00 max. KOH/g
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| Vapor Pressure: | 0.061000 mm/Hg @ 25.00 °C. (est) |
| Vapor Density: | 6.3 ( Air = 1 ) |
| Flash Point: | 140.00 °F. TCC ( 60.00 °C. )
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| logP (o/w): | 3.772 (est) |
Organoleptic Properties:
| Odor Type: | green |
| Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
Odor Description: at 10.00 % in dipropylene glycol. | fresh green apple fruity tropical pineapple Luebke, William tgsc, (1986) |
| Odor sample from: | SCM Glidco Organics |
Odor Description:
| Green, fruity, floral and dirty Mosciano, Gerard P&F 14, No. 6, 47, (1989) |
Taste Description: at 10.00 ppm. | Musty, green, fruity Mosciano, Gerard P&F 14, No. 6, 47, (1989) |
| Substantivity: | 4 Hour(s) |
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Cosmetic Information:
Suppliers:
| A.C.S. International |
| cis-3-Hexenyl Isovalerate
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| Advanced Biotech |
| cis-3-HEXENYL ISOVALERATE NATURAL
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| Alfrebro |
| cis-3-HEXENYL ISOVALERATE NATURAL
Odor: Sweet, Apple |
| Apiscent Labs |
| C3 HEXENYL ISOVALERATE
Odor: Sweet green apple odor with fruit effect |
| Apple Flavor & Fragrance |
| cis-3-Hexenyl isovalerate
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| Augustus Oils |
| cis 3 Hexenyl Iso Valerate
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| Aurochemicals |
| cis-3-HEXENYL ISOVALERATE, Natural
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| Bedoukian Research |
| cis-3-HEXENYL ISOVALERATE FCC, NO ANTIOXIDANT
≥99.0% (sum of isomers), Special Order Odor: Fresh green apple with notes reminiscent of fresh blueberries Use: Used in perfumes for its sweet, fruity note. Also imparts freshness to mint flavors. Flavor: fruity Can be used in blueberry, pear, plum, apple, melon, guava, banana and pineapple flavors. |
| Bedoukian Research |
| cis-3-HEXENYL ISOVALERATE
≥98.0% (cis), FCC, Kosher Odor: Fresh green apple with notes reminiscent of fresh blueberries Use: Used in perfumes for its sweet, fruity note. Also imparts freshness to mint flavors. Flavor: fruity Can be used in blueberry, pear, plum, apple, melon, guava, banana and pineapple flavors. |
| Berjé |
| cis-3-Hexenyl iso Valerate
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| Citrus and Allied Essences |
| cis-3-Hexenyl Isovalerate
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| Market Report |
| Ernesto Ventós |
| CIS-3-HEXENYL ISOVALERATE
Odor: POWERFUL, SWEET, GREEN ODOR OF APPLE |
| Fleurchem |
| cis-3-hexenyl isovalerate natural
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| Frutarom |
| cis-3-HEXENYL-3-METHYLBUTANOATE
≥99.00% (sum of isomers), NI, Kosher Odor: Apple, Floral, Fruity, Green Use: Suggested Uses: Apple, Banana, Hard Fruits, Pear, Pineapple, Soft Fruits, Strawberry, Tea, Tropical Fruits |
| Grau Aromatics |
| HEXENYL-cis-3-iso-VALERATE FCC
NI, Kosher |
| Indukern F&F |
| CIS-3-HEXENYL ISOVALERATE
Odor: GREEN, FRUITY, APPLE |
| Inoue Perfumery |
| CIS-3-HEXENYL ISOVALERATE
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| Lluch Essence |
| cis-3-HEXENYL ISOVALERATE
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| Moellhausen |
| cis 3-HEXYL ISOVALERIANATE
Nature-identical Odor: green, fruity, musty, apple note |
| Natural Advantage |
| cis-3-Hexenyl Isovalerate
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| Penta International |
| cis-3-HEXENYL ISOVALERATE, Kosher
| | Penta International |
| cis-3-HEXENYL ISOVALERATE, NATURAL, Kosher
| | Reincke & Fichtner |
| cis-3-Hexenyl Isovalerate
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| Riverside Aromatics |
| cis -3-Hexenyl Isovalerate, Natural
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| Robertet |
| HEXENYL CIS-3 ISOVALERATE (3-METHYLBUTYRATE)
Pure & Nat (EU) |
| Crops calendar |
| SAFC Global |
| cis-3-Hexenyl 3-methylbutanoate
≥97%, FCC Odor: apple; green |
| SRS Aromatics |
| HEXENYL CIS 3 ISO VALERATE
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| Taytonn |
| Cis-3-Hexenyl-3-methylbutanoate
Odor: Floral, Fruity, Green |
| The Lermond Company |
| cis-3-Hexenyl Iso Valerate
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| Treatt |
| cis-3-Hexenyl Isovalerate
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| Vigon International |
| Hexenyl Cis-3 Isovalerate FCC
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| Vigon International |
| Hexenyl cis-3 Isovalerate Natural
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| ZEON Chemicals |
| cis-3-Hexenyl i-valerate
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Safety Information:
| European information : |
| Most important hazard(s): | | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing.
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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: | | |
oral-rat LD50 > 4900 mg/kg National Technical Information Service. Vol. AD-A053-884
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| Dermal Toxicity: | | |
skin-rabbit LD50 > 5000 mg/kg National Technical Information Service. Vol. AD-A053-884
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| Inhalation Toxicity: | | |
Not determined
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Safety in Use Information:
| Category: | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 8.00 (μg/capita/day) |
| Recommendation for (Z)-3-hexen-1-yl isovalerate usage levels up to: | | | 4.0000 % in the fragrance concentrate.
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| Recommendation for (Z)-3-hexen-1-yl isovalerate flavor usage levels up to: | | | 10.0000 ppm in the finished product.
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Safety References:
References:
Other Information:
Potential Blenders and core components note
| | acetaldehyde benzyl 2-methoxyethyl acetal | FL/FR |
| | acetaldehyde dihexyl acetal | FL/FR |
| | acetaldehyde ethyl phenethyl acetal | FL/FR |
| | acetaldehyde methyl hexyl acetal | FR |
| | allyl amyl glycolate | FR |
| | allyl butyrate | FL/FR |
| | allyl hexanoate | FL/FR |
| | allyl tiglate | FL |
| | amyl 2-methyl butyrate | FL/FR |
| iso | amyl acetate | FL/FR |
| iso | amyl benzoate | FL/FR |
| iso | amyl butyrate | FL/FR |
| alpha- | amyl cinnamaldehyde diethyl acetal | FR |
| | amyl hexanoate | FL/FR |
| | amyl isobutyrate | FL/FR |
| | amyl isovalerate | FL/FR |
| iso | amyl isovalerate | FL/FR |
| iso | amyl octanoate | FL/FR |
| iso | amyl valerate | FL/FR |
| | apple ketal | FL/FR |
| | benzaldehyde | FL/FR |
| | benzyl acetate | FL/FR |
| | benzyl alcohol | FL/FR |
| | benzyl cinnamate | FL/FR |
| | benzyl isovalerate | FL/FR |
| | benzyl propionate | FL/FR |
| | bergamot oil | FL/FR |
| | berry pentadienoate | FL/FR |
| blood | orange oil italy | FL/FR |
| | bois de rose oil brazil | FL/FR |
| | boronia absolute | FL/FR |
| | buchu mercaptan | FL/FR |
| | butyl 2-methyl butyrate | FL/FR |
| | butyl heptanoate | FL/FR |
| | butyl isobutyrate | FL/FR |
| | butyl isovalerate | FL/FR |
| iso | butyl isovalerate | FL/FR |
| iso | butyl propionate | FL/FR |
| | cherry pentenoate | FL/FR |
| | citral | FL/FR |
| | citronellyl acetate | FL/FR |
| | citronellyl propionate | FL/FR |
| | citrus carbaldehyde | FR |
| | clary sage oil france | FL/FR |
| | cognac heptanone | FL/FR |
| | coriander seed oil | FL/FR |
| para- | cresyl isobutyrate | FL/FR |
| | cyclamen aldehyde | FL/FR |
| beta- | cyclocitral | FL/FR |
| | cyclohexyl butyrate | FL/FR |
| | cyclohexyl isovalerate | FL/FR |
| 2- | cyclopentyl cyclopentanone | FL/FR |
| alpha- | damascone | FL/FR |
| gamma- | damascone | FR |
| alpha- | decalactone | FL/FR |
| 3- | decen-2-one | FL/FR |
| 9- | decenoic acid | FL/FR |
| | diethyl 1-malate | FL |
| | diethyl malonate | FL/FR |
| | dihydrojasmone | FL/FR |
| | dihydromyrcenol | FL/FR |
| | dimethyl succinate | FL/FR |
| 6,8- | dimethyl-2-nonanol | FR |
| (E,E)-2,4- | dodecadien-1-ol | FR |
| | ethyl (E,Z)-2,4-decadienoate | FL/FR |
| | ethyl (E)-2-hexenoate | FL/FR |
| | ethyl (E)-2-octenoate | FL |
| | ethyl (E)-4-decenoate | FL/FR |
| | ethyl 2-cyclohexyl propionate | FR |
| | ethyl 2-octenoate | FL/FR |
| | ethyl 3-acetoxyhexanoate | FL/FR |
| | ethyl 3,5,5-trimethyl hexanoate | FR |
| | ethyl acetoacetate | FL/FR |
| | ethyl butyrate | FL/FR |
| | ethyl decanoate | FL/FR |
| | ethyl heptanoate | FL/FR |
| | ethyl isovalerate | FL/FR |
| | ethyl methyl-para-tolyl glycidate | FL/FR |
| | ethyl valerate | FL/FR |
| 3- | methyl-1-pentanol | FL/FR |
| | fir carboxylate | FR |
| | floral pyranol | FR |
| | fruity ketal | FL/FR |
| | furfuryl propionate | FL |
| | geranyl 2-methyl butyrate | FL/FR |
| | geranyl acetate | FL/FR |
| (E)- | geranyl acetone | FL/FR |
| | geranyl isovalerate | FL/FR |
| | grapefruit pentanol | FR |
| | green acetate | FR |
| | green dioxolane | FR |
| (E,E)-2,4- | heptadien-1-ol | FL |
| | heptanal cyclic ethylene acetal | FR |
| 2- | heptanol | FL/FR |
| | heptyl 2-methyl butyrate | FL |
| | heptyl isobutyrate | FL/FR |
| | hexanal propylene glycol acetal | FL/FR |
| 2- | hexenal | FL |
| (E)-2- | hexenal diethyl acetal | FL |
| (Z)-3- | hexenal diethyl acetal | FL/FR |
| 2- | hexenal diethyl acetal | FL |
| (E)-2- | hexenal dimethyl acetal | FL |
| (Z)-3- | hexenal dimethyl acetal | |
| (Z)-3- | hexen-1-ol | FL/FR |
| 2- | hexen-1-ol | FL/FR |
| (Z)-3- | hexen-1-yl (E)-2-hexenoate | FL/FR |
| (Z)-3- | hexen-1-yl 2-methyl butyrate | FL/FR |
| (Z)-3- | hexen-1-yl 2-methyl-2-pentenoate | FR |
| (E)-2- | hexen-1-yl acetate | FL/FR |
| (E)-3- | hexen-1-yl acetate | FL/FR |
| (Z)-3- | hexen-1-yl acetate | FL/FR |
| 2- | hexenyl acetate | FL/FR |
| (Z)-3- | hexen-1-yl butyrate | FL/FR |
| (E)-2- | hexen-1-yl formate | FL/FR |
| (E)-2- | hexen-1-yl hexanoate | FL/FR |
| (Z)-3- | hexen-1-yl hexanoate | FL/FR |
| (Z)-3- | hexen-1-yl isobutyrate | FL/FR |
| (E)-2- | hexen-1-yl propionate | FL/FR |
| (Z)-3- | hexen-1-yl propionate | FL/FR |
| (Z)-3- | hexen-1-yl salicylate | FL/FR |
| (E)-2- | hexen-1-yl valerate | FL/FR |
| (Z)-3- | hexen-1-yl valerate | FL/FR |
| 1- | hexen-3-yl acetate | FL |
| | hexyl (E)-2-hexenoate | FL |
| | hexyl (E)-tiglate | FL/FR |
| | hexyl 2-methyl butyrate | FL/FR |
| | hexyl acetate | FL/FR |
| | hexyl butyrate | FL/FR |
| | hexyl formate | FL/FR |
| | hexyl isobutyrate | FL/FR |
| | hexyl isovalerate | FL/FR |
| | hexyl octanoate | FL/FR |
| | hexyl pivalate | FR |
| | hexyl propionate | FL/FR |
| | hyacinth ether | FR |
| | hydroxycitronellal | FL/FR |
| 2,4- | ivy carbaldehyde | FL/FR |
| (Z)- | leaf acetal | FL/FR |
| | leerall | FR |
| | lily propanol | FR |
| | linalool | FL/FR |
| laevo- | linalool | FL/FR |
| | linalool oxide | FL/FR |
| | linalyl acetate | FL/FR |
| | linalyl hexanoate | FL/FR |
| | marine formate | FR |
| | melon heptenal | FL/FR |
| | melon nonenoate | FL/FR |
| | manzanate | FL/FR |
| | methyl (E)-2-hexenoate | FL/FR |
| | methyl (E)-3-nonenoate | FL |
| | methyl 2-hexenoate | FL/FR |
| | methyl 2-methyl valerate | FL/FR |
| | methyl 2-undecynoate | FL |
| | methyl 3-nonenoate | FL/FR |
| | methyl 4-pentenoate | FL |
| | methyl butyrate | FL/FR |
| | methyl citronellate | FL/FR |
| | methyl dihydrojasmonate | FL/FR |
| (E)- | methyl geranate | FL/FR |
| | methyl heptanoate | FL/FR |
| | methyl heptenone | FL/FR |
| | methyl isovalerate | FL/FR |
| | methyl R-3-acetoxyhexanoate | |
| 2- | methyl valeraldehyde | FL/FR |
| | methyl valerate | FL/FR |
| 3- | methyl valeric acid | FL |
| (E)-2- | methyl-2-octenal | FL |
| 2- | methyl-2-octen-1-al | FL |
| 3- | methyl-3-pentanol | FL |
| | mimosa absolute france | FL/FR |
| | muguet carboxaldehyde | FR |
| | nerolidyl isobutyrate | FR |
| | neryl acetate | FL/FR |
| (E,Z)-2,6- | nonadien-1-ol | FL/FR |
| | nonanal (aldehyde C-9) | FL/FR |
| (Z)-6- | nonenal | FL/FR |
| | nonyl isovalerate | FL/FR |
| | ocean propanal | FL/FR |
| (E,E)-3,5- | octadien-2-one | FL |
| | octanal (aldehyde C-8) | FL/FR |
| (Z)-5- | octen-1-ol | FL/FR |
| | octen-1-yl cyclopentanone | FL/FR |
| | octyl 2-methyl butyrate | FL/FR |
| sweet | orange peel oil c.p. brazil | FL/FR |
| | papaya isobutyrate | FL/FR |
| (E)-2- | pentenal | FL/FR |
| 2- | pentyl furan | FL/FR |
| | petitgrain oil paraguay | FL/FR |
| | phenethyl acetate | FL/FR |
| | phenoxyethyl isobutyrate | FL/FR |
| 4- | phenyl-2-butyl acetate | FL/FR |
| | pineapple pentenoate | FL/FR |
| | prenol | FL/FR |
| | prenyl hexanoate | FL/FR |
| iso | propyl 2-methyl butyrate | FL/FR |
| | propyl isovalerate | FL/FR |
| iso | propyl isovalerate | FL/FR |
| alpha-iso | propyl phenyl acetaldehyde | FL/FR |
| | propylene acetal | FL/FR |
| | raspberry ketone | FL/FR |
| | rhubarb undecane | FR |
| | rose butanoate | FL/FR |
| | santall | FR |
| | sorbyl isobutyrate | FL/FR |
| | strawberry furanone | FL/FR |
| | strawberry glycidate 1 (aldehyde C-16 (so-called)) | FL/FR |
| | styralyl acetate | FL/FR |
| alpha- | terpineol | FL/FR |
| | tetrahydrofurfuryl butyrate | FL/FR |
| | tetrahydrolinalool | FL/FR |
| | thiogeraniol | FL/FR |
| (E)- | tiglaldehyde | FL/FR |
| | verdoxan | FR |
| | tricyclodecyl acetate | FR |
| | tropical indene | FR |
| | tropical thiazole | FL/FR |
| gamma- | undecalactone (aldehyde C-14 (so-called)) | FL/FR |
| | vanillyl acetate | FL/FR |
| | violet dienyne | FR |
| | violet leaf absolute | FL/FR |
| | violet methyl carbonate | FR |
| | watermelon ketone | FR |
| | woody acetate | FR |
| (Z)- | woody amylene | FR |
Potential Uses:
Natural Occurrence in: note
Synonyms:
| | butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester | | | butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester | | | butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)- | | | butyric acid, 3-methyl-, (Z)-hex-3-en-1-yl ester | | (3Z)- | hex-3-en-1-yl 3-methylbutanoate | | (Z)- | hex-3-enyl 3-methyl butanoate | | (Z)- | hex-3-enyl 3-methylbutanoate | | (Z)- | hex-3-enyl isovalerate | | [(Z)- | hex-3-enyl] 3-methylbutanoate | | (Z)-3- | hexen-1-yl 3-methyl butanoate | | cis-3- | hexen-1-yl 3-methyl butanoate | | (Z)-3- | hexen-1-yl isopentanoate | | cis-3- | hexen-1-yl isopentanoate | | (Z)-3- | hexen-1-yl isovalerate | | cis-3- | hexen-1-yl isovalerate | | cis-3- | hexenyl 3-methylbutanoate | | (Z)-3- | hexenyl 3-methylbutyrate | | | hexenyl cis-3 isovalerate | | | hexenyl cis-3 isovalerate (3-methylbutyrate) | | cis-3- | hexenyl i-valerate | | cis-3- | hexenyl iso valerate | | cis-3- | hexenyl isopentanoate | | (Z)-3- | hexenyl isovalerate | | C3 | hexenyl isovalerate | | cis-3- | hexenyl isovalerate | | cis-3- | hexenyl isovalerate natural | | cis-3- | hexenyl isovaleratefcc, no antioxidant | | cis-3- | hexenyl-3-methylbutanoate | | | hexenyl-cis-3-iso-valerate FCC | | cis 3- | hexyl isovalerianate | | 3- | methyl butanoic acid (3Z)-3-hexen-1-yl ester | | (Z)-iso | valeric acid 3-hexen-1-yl ester | | iso | valeric acid cis-3-hexenyl ester | | iso | valeric acid, 3-hexenyl ester, (Z)- |
Articles:
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