linalyl hexanoate
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IUPAC name :3,7-dimethylocta-1,6-dien-3-yl hexanoate
InChI :InChI=1/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKey :ALKCLFLTXBBMMP-UHFFFAOYAG
SMILES :CCCCCC(=O)OC(C)(CCC=C(C)C)C=C
cas number :7779-23-9
(EINECS) number :231-922-3
fema number :2643
coe number :318
jecfa number :364
fl. number :09.068
molar refractivity :77.54 ± 0.3 cm3
parachor :660.9 ± 4.0 cm3
index of refraction :1.457 ± 0.02
surface tension :29.0 ± 3.0 dyne/cm
density :0.886 ± 0.06 g/cm3
polarizability :30.73 ± 0.5 10-24cm3
XlogP : 5.20
molecular weight : 252.3923200 (IUPAC)
formula :C16 H28 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Inoue :LINALYL HEXANOATE
Penta :linalyl hexanoate
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		green warm fruity animal pear pineapple
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.90000 @ 20.00 °C.
boiling point : 252.00 °C. @ 760.00 mm Hg
flash point : 177.00  °F.  TCC  ( 80.56 °C. )
logP (o/w) : 5.96
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) : 
  Oral-Mouse   [sex: M,F]  37869.00  mg/kg
(Hoffman-LaRoche, Inc., 1967a)

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) :0.85 (μg/capita/day)
 
recommendation for linalyl hexanoate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for linalyl hexanoate flavor usage levels up to :
  15.0000 ppm in the flavor.
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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
3,7-dimethylocta-1,6-dien-3-yl hexanoate
(EINECS) number :231-922-3
chemidplus :007779239
EPA Substance Registry Services :7779-23-9
references :
 
3,7-dimethylocta-1,6-dien-3-yl hexanoate
fl. number :09.068
jecfa number :364
NIST Chemistry WebBook :4178758145
pubchem :204203
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3,7-diemthyl-1,6-octadien-3-yl hexanoate
1,5-dimethyl-1-vinyl hex-4-enyl hexanoate
1,5-dimethyl-1-vinyl-4-hexenyl hexanoate
3,7-dimethylocta-1,6-dien-3-yl hexanoate
1-ethenyl-1,5-dimethyl-4-hexenyl hexanoate
 hexanoic acid 1-ethenyl-1,5-dimethyl-4-hexenyl ester
 hexanoic acid 1,5-dimethyl-1-vinyl-4-hexenyl ester
 linalyl caproate
 linalyl capronate
 linalyl hexoate
Similar Products:    note
 allyl hexanoate
 allyl thiohexanoate
 amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
 benzyl hexanoate
 butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
 cinnamyl hexanoate
 citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
 cyclohexyl hexanoate
 decyl hexanoate
 dimethyl benzyl carbinyl hexanoate
 ethyl 2-acetyl hexanoate
 ethyl hexanoate
 furfuryl hexanoate
 geranyl hexanoate
 heptyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
 hexyl hexanoate
 menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
 methyl hexanoate
 methyl thiohexanoate
 neryl hexanoate
 octyl hexanoate
(Z)-2-penten-1-yl hexanoate
 phenethyl hexanoate
3-phenyl propyl hexanoate
 prenyl hexanoate
 propyl hexanoate
isopropyl hexanoate
 sulfuryl hexanoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl nonanoateFL/FR
 allyl tiglateFL
isoamyl acetoacetateFL/FR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 apple crotonateFR
 benzaldehyde dimethyl acetalFL/FR
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
isobutyl acetoacetateFL/FR
isobutyl alcoholFL
 butyl angelateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
(E)-carveolFL/FR
laevo-carveolFL/FR
laevo-carvoneFL/FR
(Z)-carvone-5,6-oxideFL/FR
 carvyl acetateFL/FR
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 clary sage concreteFL/FR
 cognac heptanoneFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl malonateFL/FR
 diethyl sebacateFL/FR
 dihydrocarveolFL/FR
dextro-dihydrocarvoneFL/FR
 dill seed oilFL
 dimethyl anthranilateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (E)-4-octenoateFL/FR
 ethyl (Z)-3-hexenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 fir carboxylateFR
 furfuryl propionateFL
 geranyl acetoacetateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl acetateFL/FR
 heptyl isobutyrateFL/FR
 hexanal diethyl acetalFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexanolFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
2-hexen-1-yl cyclopentanyl acetateFR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 melon nonenoateFL/FR
 melon octenoateFL/FR
 melon valerateFL/FR
(Z+E)-para-1(7)8-menthadien-2-yl acetateFL
3-mercaptohexyl acetateFL
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 2,4-decadienoateFL/FR
 methyl 4-pentenoateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl decanoateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
 methyl octenoateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
2-methyl-1-butanolFL/FR
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 mint lactoneFL/FR
 musk propanoateFR
 nerolidyl isobutyrateFR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(Z)-6-nonen-1-yl acetateFL/FR
(E,E)-2,4-octadien-1-alFL
2,4-octadien-1-alFL
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
(Z)-3-octen-1-yl propionateFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 opoponax oilFL/FR
 opoponax resinoidFR
 papaya isobutyrateFL/FR
 pear valerateFR
2-pentanoneFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenethyl senecioateFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
 propionaldehydeFL
isopropyl 2-methyl butyrateFL/FR
 propyl 2,4-decadienoateFL/FR
 propyl acetateFL/FR
 propyl heptanoateFL/FR
isopropyl isobutyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 rose oilFL/FR
 sorbyl butyrateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 spearmint absoluteFL/FR
 spearmint oilFL/FR
 spearmint oil terpenelessFL/FR
 tagete oil indiaFL/FR
 terpinyl cinnamateFL/FR
 tetrahydrocarvoneFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
(E)-2-tridecen-1-yl acetateFL/FR
2,5,9-trimethyl-4,9-decadien-1-alFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
potential uses :
 animal
 fruit
 fruit tropical fruit
 green
 musk
 pear
natural occurrence in :    note
data pagelavandin oil grosso @ trace% S

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