hexyl 2-methyl-3-pentenoate
hexyl 2-methylpent-3-enoate
 
Notes:
Flavouring ingredient. Component of *FEMA 3693* together with the 4-methyl isomer
  • BOC Sciences
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      Product(s):
      85508-08-3 HEXYL 2-METHYL-3-PENTENOATE (HIGH CIS) 97.0%
       
  • Penta International
    • Penta International Corporation
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      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      08-42200 HEXYL-2-METHYL-3-PENTENOATE
       
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Fragrance Demo Formulas
CAS Number: 85508-08-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 287-432-5
Nikkaji Web: J310.588A
XlogP3-AA: 4.00 (est)
Molecular Weight: 198.30574000
Formula: C12 H22 O2
NMR Predictor: Predict (works with chrome or firefox)
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
FEMA Number: 3693 hexyl 2-methyl-3-pentenoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):977101-05-5 ; HEXYL 2-METHYL-3(OR 4)-PENTENOATE
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 96.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.86400 to 0.88400 @  25.00 °C.
Pounds per Gallon - (est).: 7.189 to  7.356
Refractive Index: 1.42400 to 1.44400 @  20.00 °C.
Boiling Point: 80.00 °C. @ 10.00 mm Hg
Boiling Point: 247.00 to  248.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.026000 mmHg @ 25.00 °C. (est)
Vapor Density: >1 ( Air = 1 )
Flash Point: 214.00 °F. TCC ( 101.11 °C. )
logP (o/w): 4.532 (est)
Shelf Life: 60.00 month(s) or longer if stored properly.
Soluble in:
 alcohol
 water, 6.351 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: tropical
 
Odor Strength: medium
 
Substantivity: 19 hour(s) at 100.00 %
 
 fruity  tropical  sweet  waxy  spicy  guaiacwood  green  cantaloupe  rindy  
Odor Description:
at 100.00 %. 
fruity tropical sweet waxy spicy guaiacwood green cantaloupe rind
Luebke, William tgsc, (2009)
 
 
Flavor Type: fruity
 
 fruity  tropical  pear  green  melon  rindy  spicy  
Taste Description:
fruity tropical pear green melon rindy spicy
Luebke, William tgsc, (2009)
 
Odor and/or flavor descriptions from others (if found).
 
Bedoukian Research
HEXYL 2-METHYL-3-PENTENOATE (HIGH CIS) ≥97.0%, Kosher
Odor Description: A delicately tropical aroma reminiscent of melon or muscat grape with peppery back notes
Can be used as a fixative for lily of the valley, rose, hyacinth formulations.
Taste Description: fruity
A good base for tropicals and a good modifier for melon, grape, apple and pineapple flavors.
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
HEXYL 2-METHYL-3-PENTENOATE (HIGH CIS) 97.0%
Parchem
hexyl 2-methyl-3-pentenoate
Penta International
HEXYL-2-METHYL-3-PENTENOATE
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Safety Information:
European information :
Most important hazard(s):
None - None found.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
 
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:
gavage-rat LD50  [sex: M/F] > 5000 mg/kg
(Elleman, 1979)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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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 hexyl 2-methyl-3-pentenoate usage levels up to:
  2.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day)
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: 13
Click here to view publication 13
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -0.40000
beverages(alcoholic): -0.40000
breakfast cereal: --
cheese: --
chewing gum: -0.40000
condiments / relishes: --
confectionery froastings: -0.40000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -0.40000
granulated sugar: --
gravies: --
hard candy: -0.40000
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: -0.40000
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
European Food Safety Athority(EFSA): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 85508-08-3
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 6366072
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 hexyl 2-methylpent-3-enoate
Chemidplus: 0085508083
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References:
 hexyl 2-methylpent-3-enoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 6366072
Pubchem (sid): 135109272
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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): HMDB40158
FooDB: FDB019864
Export Tariff Code: 2916.19.6000
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 satinaldehydeFL/FR
acidic
2-ethyl butyric acidFL/FR
aldehydic
 decanal (aldehyde C-10)FL/FR
balsamic
isoamyl benzoateFL/FR
 linalyl cinnamateFL/FR
isopropyl cinnamateFL/FR
caramellic
 maltyl isobutyrateFL/FR
 strawberry furanone acetateFL/FR
citrus
2,4-dimethyl-3-cyclohexene-1-methanyl acetateFR
 grapefruit mercaptanFL/FR
coconut
delta-octalactoneFL/FR
earthy
3-octanolFL/FR
ethereal
isopropyl formateFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
fatty
 allyl octanoateFL/FR
2,4-decadien-1-olFL/FR
(E,Z)-2,6-dodecadienalFL/FR
5-methyl-5-hexen-2-oneFL/FR
2-nonenalFL/FR
(Z)-3-octen-1-olFL/FR
fermented
 propyl nonanoateFL/FR
floral
 acetal 318FR
para-anisyl butyrateFL/FR
 benzyl isobutyrateFL/FR
 blue lagoon fragranceFR
 cassis specialtyFR
 citronellyl acetateFL/FR
black currant bud concreteFL/FR
 ethyl linalyl acetateFR
isoeugenyl ethyl acetalFR
(E)-geranyl acetoneFL/FR
 geranyl acetoneFL/FR
 geranyl propionateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hydroxycitronellalFL/FR
 hydroxycitronellal diethyl acetalFL/FR
alpha-iononeFL/FR
 jasmin absolute (from pommade)FL/FR
 lilac pentanolFL/FR
 methoxycitronellalFR
 methoxymelonalFL/FR
 muguet carbaldehydeFR
 neryl acetateFL/FR
beta-ocimeneFL/FR
 phenethyl acetateFL/FR
 rhodinolFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose absolute (rosa damascena) turkeyFL/FR
 rose butanoateFL/FR
 rose oil (rosa damascena) turkeyFL/FR
 styralyl isobutyrateFL/FR
 styralyl propionateFL/FR
fruity
 allyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl hexanoateFL/FR
 allyl propionateFL/FR
 amyl butyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
 benzyl butyrateFL/FR
 berry pentadienoateFL/FR
isobutyl isobutyrateFL/FR
 butyl isobutyrateFL/FR
 butyl valerateFL/FR
2-isobutyl-5-methyl thiazole 
 cinnamyl isobutyrateFL/FR
 cyclohexyl carboxylic acidFL/FR
 diethyl sebacateFL/FR
 ethyl 2-octenoateFL/FR
 geranyl methyl tiglate 
 heliotropyl isobutyrateFL/FR
(E)-2-hepten-1-yl acetateFL/FR
 heptyl butyrateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl (E)-tiglateFL/FR
 kiwi specialtyFR
 lychee fragranceFR
3-mercaptohexyl acetateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 3-nonenoateFL/FR
 methyl cyclohexyl acetateFR
 methyl nonanoateFL/FR
 neocaspireneFL/FR
(Z)-3-octen-1-yl propionateFL/FR
 passion fruit fragranceFR
 plum crotonateFR
isopropyl 2-methyl butyrateFL/FR
 propyl 2,4-decadienoateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
green
 ethyl (E,Z)-2,4-decadienoateFL/FR
 galbanum specialtyFR
 green heptenalFR
 green note propionateFL/FR
 heptanal dimethyl acetalFL/FR
(Z)-3-hepten-1-olFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
3-hexenalFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl hexanoateFL/FR
 manzanate (Givaudan)FL/FR
 marigold pot absoluteFL/FR
 melon acetalFL/FR
 melon nonenoateFL/FR
 methyl octine carbonateFL/FR
(Z,Z)-3,6-nonadien-1-olFL/FR
3,6-nonadien-1-olFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-2-nonen-1-olFL/FR
(Z)-5-octen-1-olFL/FR
(Z)-5-octen-1-yl propionateFL/FR
3-octyl formateFL/FR
1-penten-3-olFL/FR
 phenoxyethyl isobutyrateFL/FR
3-phenyl propionaldehydeFL/FR
 terpinyl propionateFL/FR
2,2,4-trimethyl-1,3-oxathiane 
 violet leaf absoluteFL/FR
hay
para-methyl phenoxyacetaldehydeFR
herbal
 barosma betulina leaf oilFL/FR
(E)-6-methyl-3-hepten-2-oneFL/FR
2-pentyl acetateFL/FR
 viridiflorolFL/FR
honey
 methyl phenyl acetateFL/FR
melon
 melon carboxaldehydeFR
 melon heptenalFL/FR
(Z)-6-nonen-1-olFL/FR
(Z)-6-nonen-1-yl acetateFL/FR
(Z)-6-nonenalFL/FR
 watermelon ketoneFR
mushroom
3-octen-2-olFL/FR
phenolic
2'-hydroxyacetophenoneFL/FR
spicy
 cinnamyl isovalerateFL/FR
 myrceneFR
 buchu mercaptanFL/FR
 cassis pentanoneFL/FR
 grapefruit menthaneFL/FR
 lychee mercaptan acetateFL/FR
 mango thiolFL/FR
4-methoxy-2-methyl butane thiolFL/FR
 passiflora acetateFL/FR
1-phenethyl mercaptanFL/FR
S-tropical 2-thiobutyrateFL/FR
4-tropical oxathianeFL/FR
terpenic
gamma-terpineneFL/FR
tropical
cis-galbanum oxathianeFL/FR
 genet absoluteFL/FR
 hotrienolFL/FR
3-nonen-4-olideFL/FR
 passiflora edulis fruit extractFL/FR
 passiflora edulis fruit waterFL/FR
 pina colada fragranceFR
 psidium guajava fruit extractFL/FR
 triflaige A (ZEON)FR
 tropical 3-thiobutyrateFL/FR
2-tropical oxathianeFL/FR
waxy
 ethyl nonanoateFL/FR
 heptyl octanoateFL/FR
2,4-nonadien-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
 nonyl acetateFL/FR
woody
 guaieneFL/FR
yeasty
2-octen-4-oneFL/FR
 
For Flavor
 
No flavor group found for these
isoamyl 3-methyl thiopropionateFL
2-isobutyl-5-methyl thiazole 
 costus root absoluteFL
 costus root resinoidFL
S-(2,5-dimethyl-3-furyl) ethane thioateFL
 ethyl 2-(methyl thio) acetateFL
 ethyl 3-octenoateFL
(Z)-3-hepten-1-olFL/FR
(E)-2-hepten-1-yl acetateFL/FR
 methyl 2-(methyl thio) acetateFL
S-(methyl thio) hexanoateFL
(E)-6-methyl-3-hepten-2-oneFL/FR
 neocaspireneFL/FR
3-nonen-4-olideFL/FR
1-phenethyl mercaptanFL/FR
S-prenyl thioisobutyrateFL
S-prenyl thioisovalerateFL
 propyl nonanoateFL/FR
 sorbyl propionateFL
 styralyl isobutyrateFL/FR
2,2,4-trimethyl-1,3-oxathiane 
S-tropical 2-thiobutyrateFL/FR
 viridiflorolFL/FR
 allyl thiohexanoateFL
acidic
2-ethyl butyric acidFL/FR
alliaceous
 allyl propionateFL/FR
 dipropyl trisulfideFL
 tropical thiazoleFL/FR
anisic
para-anisyl butyrateFL/FR
balsamic
isopropyl cinnamateFL/FR
caramellic
 strawberry furanone acetateFL/FR
cheesy
 methyl ketonesFL
citrus
 grapefruit mercaptanFL/FR
 styralyl propionateFL/FR
coconut
delta-octalactoneFL/FR
cooling
 manzanate (Givaudan)FL/FR
creamy
 triacetinFL
dairy
2-pentyl acetateFL/FR
ethereal
4-hexen-3-oneFL
5-methyl-5-hexen-2-oneFL/FR
fatty
 allyl octanoateFL/FR
2,4-decadien-1-olFL/FR
(E,E)-2,4-decadienalFL
2,4-nonadien-1-olFL/FR
(Z)-2-nonen-1-olFL/FR
2-nonenalFL/FR
(Z)-3-octen-1-olFL/FR
floral
 citronellyl acetateFL/FR
 geranyl acetoneFL/FR
(E)-geranyl acetoneFL/FR
 hotrienolFL/FR
alpha-iononeFL/FR
 jasmin absolute (from pommade)FL/FR
 methyl phenyl acetateFL/FR
 neryl acetateFL/FR
 rhodinolFL/FR
 rhodinyl butyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose absolute (rosa damascena) turkeyFL/FR
 rose oil (rosa damascena) turkeyFL/FR
 satinaldehydeFL/FR
 tropical iononeFL/FR
fruity
 allyl cyclohexyl propionateFL/FR
 allyl hexanoateFL/FR
isoamyl benzoateFL/FR
 amyl butyrateFL/FR
isoamyl propionateFL/FR
 benzyl butyrateFL/FR
 benzyl isobutyrateFL/FR
 berry pentadienoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl valerateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl isovalerateFL/FR
black currant bud concreteFL/FR
 cyclohexyl carboxylic acidFL/FR
 diethyl sebacateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl 2-octenoateFL/FR
tropical fruit flavorFL
 geranyl methyl tiglate 
 heliotropyl isobutyrateFL/FR
2,4-hexadien-1-olFL
(Z)-3-hexen-1-yl isobutyrateFL/FR
 hexyl hexanoateFL/FR
 kiwi flavorFL
 lilac pentanolFL/FR
 linalyl cinnamateFL/FR
 lychee flavorFL
2-mercapto-4-heptanolFL
3-mercaptohexyl hexanoateFL
 methoxymelonalFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 3-nonenoateFL/FR
(Z)-3-octen-1-yl propionateFL/FR
 papaya guava flavorFL
 passion fruit distillatesFL
isopropyl 2-methyl butyrateFL/FR
isopropyl formateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 rose butanoateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
4-tropical oxathianeFL/FR
 tropical trithianeFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
green
 allyl butyrateFL/FR
isoamyl isovalerateFL/FR
 cassis pentanoneFL/FR
(E,Z)-2,6-dodecadienalFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
cis-galbanum oxathianeFL/FR
 green note propionateFL/FR
 heptanal dimethyl acetalFL/FR
 heptyl butyrateFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
3-hexenalFL/FR
 hexyl (E)-tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
 marigold pot absoluteFL/FR
 melon acetalFL/FR
 melon heptenalFL/FR
 melon nonenoateFL/FR
 methyl octine carbonateFL/FR
3,6-nonadien-1-olFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
3,6-nonadien-1-yl acetateFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
(E,E)-2,6-nonadienalFL
(E)-2-nonen-1-olFL/FR
(Z)-6-nonen-1-yl acetateFL/FR
(Z)-6-nonenalFL/FR
beta-ocimeneFL/FR
(E,E)-2,4-octadienalFL
(Z)-5-octen-1-olFL/FR
(Z)-5-octen-1-yl propionateFL/FR
1-penten-3-olFL/FR
 phenoxyethyl isobutyrateFL/FR
3-phenyl propionaldehydeFL/FR
 terpinyl propionateFL/FR
 violet leaf absoluteFL/FR
hay
 genet absoluteFL/FR
herbal
 barosma betulina leaf oilFL/FR
 buchu oil fractionsFL
honey
 phenethyl acetateFL/FR
jammy
 maltyl isobutyrateFL/FR
juicy
 lychee mercaptan acetateFL/FR
meaty
3-mercapto-2-butanoneFL
melon
 hydroxycitronellal diethyl acetalFL/FR
 propyl 2,4-decadienoateFL/FR
mushroom
3-octen-2-olFL/FR
musty
3-octanolFL/FR
naphthyl
2'-hydroxyacetophenoneFL/FR
oily
 tetrahydrofurfuryl propionateFL
orris
 costus root oilFL
sulfurous
 buchu mercaptanFL/FR
 grapefruit menthaneFL/FR
 mango thiolFL/FR
4-methoxy-2-methyl butane thiolFL/FR
 methyl 2-(methyl thio) butyrateFL
1-methyl thio-2-propanoneFL
 methyl thiomethyl butyrateFL
 tropical 3-thiobutyrateFL/FR
terpenic
gamma-terpineneFL/FR
tropical
 anacardium occidentale fruit pureeFL
3-mercaptohexyl acetateFL/FR
3-mercaptohexyl butyrateFL
 passiflora acetateFL/FR
 passiflora edulis fruit extractFL/FR
 passiflora edulis fruit waterFL/FR
 psidium guajava fruitFL
 psidium guajava fruit extractFL/FR
2-tropical oxathianeFL/FR
vegetable
2-octen-4-oneFL/FR
waxy
 decanal (aldehyde C-10)FL/FR
 ethyl nonanoateFL/FR
 geranyl propionateFL/FR
 heptyl octanoateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hydroxycitronellalFL/FR
(Z,Z)-3,6-nonadien-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
 nonyl acetateFL/FR
3-octyl formateFL/FR
winey
 methyl nonanoateFL/FR
woody
 guaieneFL/FR
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
 fruitFR
 melonFR
 tropicalFL
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 hexyl 2-methyl pent-3-en-1-oate
 hexyl 2-methyl-3-pentenoate (high cis)
 hexyl 2-methylpent-3-en-1-oate
 hexyl 2-methylpent-3-enoate
 hexyl-2-methyl-3-pentenoate
2,3&4-methyl pentenoic acid hexyl ester
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