hexyl 2-methyl-3&4-pentenoate
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IUPAC name :hexyl 2-methylpent-3-enoate
InChI :InChI=1/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3
InChIKey :BSKRYZBCMPUFRS-UHFFFAOYAC
SMILES :O=C(OCCCCCC)C(C)\C=C\C
cas number :85508-08-3
(EINECS) number :287-432-5
fema number :3693
molar refractivity :59.43 ± 0.3 cm3
parachor :518.8 ± 4.0 cm3
index of refraction :1.443 ± 0.02
surface tension :28.7 ± 3.0 dyne/cm
density :0.884 ± 0.06 g/cm3
polarizability :23.56 ± 0.5 10-24cm3
XlogP : 4.10
XlogP3-AA : 4.00
molecular weight : 198.3018800 (IUPAC)
formula :C12 H22 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Bedoukian Research :HEXYL 2-METHYL-3-PENTENOATE (HIGH CIS)
≥97.0%, Kosher
Odor:  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.
Flavor:  fruity
A good base for tropicals and a good modifier for melon, grape, apple and pineapple flavors.
Penta :hexyl 2-methyl-3-pentenoate
organoleptics :
odor type :tropical
odor strength :medium
odor description:
at 100.00 %.  		fruity tropical sweet waxy spicy guaiacwood green cantaloupe rind
Luebke, William tgsc, (2009)
odor sample from :Bedoukian Research, Inc.
substantivity :19 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86400 to 0.88400 @ 25.00 °C.
pounds per gallon - calc. : 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 :0.02600 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 214.00  °F.  TCC  ( 101.11 °C. )
logP (o/w) : 4.53
shelf life : 60.00 month(s) or longer if stored properly.
safety :
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.
Oral Toxicity(LD50) : 
  Gavage-Rat   [sex: M/F]  >5000.00  mg/kg
(Elleman, 1979)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.024 (μg/capita/day)
 
recommendation for hexyl 2-methyl-3&4-pentenoate fragrance usage levels up to :
  10.0000 % in the fragrance concentrate.
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
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
hexyl 2-methylpent-3-enoate
(EINECS) number :287-432-5
chemidplus :977101055
EPA Substance Registry Services :85508-08-3
references :
 
hexyl 2-methylpent-3-enoate
pubchem :200388
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 hexyl 2-methyl pent-3&4-en-1-oate
 hexyl 2-methylpent-3-enoate
2,3&4-methyl pentenoic acid hexyl ester
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl butyrateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl propionateFL/FR
 benzyl isobutyrateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl valerateFL/FR
 cassis pentanoneFL/FR
 cinnamyl isovalerateFL/FR
 citronellyl acetateFL/FR
 costus root absoluteFL
 costus root oilFL
 costus root resinoidFL
 cyclohexyl carboxylic acidFL/FR
(E,E)-2,4-decadien-1-alFL
2,4-decadien-1-olFL/FR
 diethyl sebacateFL/FR
2,4-dimethyl-3-cyclohexene-1-methanyl acetateFR
 dipropyl trisulfideFL
(E,Z)-2,6-dodecadien-1-alFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-octenoateFL
2-ethyl butyric acidFL/FR
 ethyl nonanoateFL/FR
 genet absoluteFL/FR
 geranyl methyl tiglate 
 geranyl propionateFL/FR
 grapefruit menthaneFL/FR
 green heptenalFR
 heptanal dimethyl acetalFL/FR
(Z)-3-hepten-1-olFL/FR
3-hexen-1-alFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hotrienolFL/FR
2'-hydroxyacetophenoneFL/FR
 lychee mercaptan acetateFL/FR
 maltyl isobutyrateFL/FR
 mango thiolFL/FR
 melon acetalFL/FR
 melon carboxaldehydeFR
 melon heptenalFL/FR
 melon nonenoateFL/FR
 melon valerateFL/FR
1-para-menthene-8-thiolFL/FR
3-mercapto-2-butanoneFL
3-mercaptohexyl acetateFL
3-mercaptohexyl butyrateFL
3-mercaptohexyl hexanoateFL
 methoxycitronellalFR
 methoxymelonalFR
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl valerateFL/FR
 methyl nonanoateFL
 methyl octine carbonateFL/FR
para-methyl phenoxyacetaldehydeFR
1-methyl thio-2-propanoneFL
S-(methyl thio) hexanoateFL
 methyl thiomethyl butyrateFL
 muguet carbaldehydeFR
(E,E)-2,6-nonadien-1-alFL/FR
(E,Z)-3,6-nonadien-1-olFL/FR
(Z,Z)-3,6-nonadien-1-olFL/FR
2,4-nonadien-1-olFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(Z)-6-nonen-1-alFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-2-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
(Z)-6-nonen-1-yl acetateFL/FR
 nonyl acetateFL/FR
beta-ocimeneFL/FR
(E,E)-2,4-octadien-1-alFL
delta-octalactoneFL/FR
3-octanolFL/FR
(Z)-3-octen-1-olFL/FR
(Z)-5-octen-1-olFL/FR
(Z)-3-octen-1-yl propionateFL/FR
(Z)-5-octen-1-yl propionateFL/FR
3-octen-2-olFL/FR
2-octen-4-oneFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
1-phenethyl mercaptanFL
 plum crotonateFR
isopropyl 2-methyl butyrateFL/FR
 propyl 2,4-decadienoateFL/FR
isopropyl formateFL/FR
 propyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 propyl nonanoateFL/FR
 rose butanoateFL/FR
gamma-terpineneFL/FR
 terpinyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrofurfuryl propionateFL
S-tropical 2-thiobutyrateFL
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
 tropical trithianeFL/FR
 viridiflorolFL/FR
 watermelon ketoneFR
potential uses :
 fruit
 melon
 tropical
natural occurrence in :    note
 not found in nature  

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