hexyl hexanoate
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Notes :
Adds freshness and green notes. Not good for citrus flavors.
 
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IUPAC name :hexyl hexanoate
InChI :InChI=1/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChIKey :NCDCLPBOMHPFCV-UHFFFAOYAI
SMILES :CCCCCCOC(=O)CCCCC
cas number :6378-65-0
(EINECS) number :228-952-4
beilstein number :1762037
fema number :2572
coe number :316
jecfa number :164
fl. number :09.066
molar refractivity :59.41 ± 0.3 cm3
parachor :534.3 ± 4.0 cm3
index of refraction :1.429 ± 0.02
surface tension :29.0 ± 3.0 dyne/cm
density :0.870 ± 0.06 g/cm3
polarizability :23.55 ± 0.5 10-24cm3
XlogP : 4.70
molecular weight : 200.3177600 (IUPAC)
formula :C12 H24 O2
pherobase :view
NMR Predictor :Predict
 
 
export tariff code :2915.90.8000
fda reg :172.515

Suppliers :
Advanced Biotech :hexyl caproate
98% min. natural
Cargill - Alfrebro :HEXYL CAPROATE
natural, Kosher
Fontarome :HEXYL CAPROATE (HEXANOATE)
Odor:  Fatty odor with burnt undertones
Frutarom :HEXYL CAPROATE (HEXYL HEXANOATE)
≥99.00%, NI, Kosher
Odor:  Fresh, Fruity, Green Grassy, Herbal
Grau Aromatics :HEXYL-CAPROATE (HEXYL-HEXANOATE)
NI, Kosher
Inoue :HEXYL HEXANOATE
Moellhausen :hexyl hexanoate
99% min. nature identical kosher
Mooreganics :Hexyl Hexanoate (Caproate)
Natural (Organic Compliant)
Penta :hexyl caproate
Sigma-Aldrich-SAFC :Hexyl hexanoate
≥97%, FG, Kosher
Odor:  green; herbaceous; fruity; vegetable
Ungerer :Hexyl Caproate
(Hexyl Hexanoate)
Vigon :Hexyl Caproate
Vigon :Hexyl Caproate
Natural

organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  
herbal fresh cut grass vegetable fruity
odor description³ :
Green, sweet, waxy, fruity with tropical and berry notes
taste description³ :
at 40.00 ppm.  
Sweet, fruity and green with tropical notes

properties :
appearence :colorless clear oily liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85500 to 0.86300 @ 25.00 °C.
pounds per gallon - calc. : 7.114 to 7.181
refractive index :1.42100 to 1.42900 @ 20.00 °C.
melting point : -55.00 °C. @ 760.00 mm Hg
boiling point : 245.00 to 246.00 °C. @ 760.00 mm Hg
boiling point : 84.00 to 86.00 °C. @ 3.00 mm Hg
vapor density :6.8 ( Air = 1 )
flash point : 211.00  °F.  TCC  ( 99.44 °C. )
logP (o/w) : 4.79

safety :
most important hazard(s) :Xi - Irritant
  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.
Human experience : 1 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :150.00 (μg/capita/day)
 
recommendation for hexyl hexanoate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for hexyl hexanoate flavor usage levels up to :
  40.0000 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
 
 
 
 
hexyl hexanoate
(EINECS) number :228-952-4
RTECS :MO8385000 for cas# 6378-65-0
chemidplus :006378650
EPA Substance Registry Services :6378-65-0
dtp/nci :53799

references :
 
hexyl hexanoate
fl. number :09.066
jecfa number :164
NIST Chemistry WebBook :3223926081
pubchem :165472
Flavornet :6378-65-0

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Mosciano, Gerard P&F 15, No. 1, 19, (1990)³
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 hexanoic acid hexyl ester
 hexyl caproate
N-hexyl hexanoate
 hexyl hexoate

soluble in :
 alcohol

insoluble in :
 water

potential blenders :
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
6-acetoxydihydrotheaspiraneFL/FR
2-acetyl-3-methyl pyrazineFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl octanoateFL/FR
 allyl tiglateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
alpha-amyl cinnamyl formateFL/FR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 asafetida oilFL/FR
 basil absolute sweetFL/FR
 benzothiazoleFL
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
isobutyl angelateFL/FR
isobutyl heptanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl mercaptanFL
isobutyl methyl ketoneFL/FR
isobutyl propionateFL/FR
isobutyl quinolineFR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
2-(2-butyl)-4,5-dimethyl-3-thiazolineFL
alpha-campholenic aldehydeFL/FR
 chamomile oilFL/FR
 cherry pentenoateFL/FR
 cinnamyl formateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
 cortex pyridineFL/FR
(-)-cubenolFL/FR
 cuminaldehydeFL/FR
beta-cyclocitralFL/FR
isocyclogeraniolFR
2-cyclopentyl cyclopentanoneFL/FR
 cyclopentyl mercaptanFL
gamma-damasconeFL/FR
alpha-decalactoneFL/FR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
3,5-diethyl-2-methyl pyrazineFL
 dihydrorose oxideFR
 dihydroxyacetophenoneFL/FR
 diisopropyl sulfideFL
 dill weed oilFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
 dimethyl disulfideFL
 dimethyl succinateFL
 dimethyl sulfideFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
6,8-dimethyl-2-nonanolFR
2,4-dimethyl-3-cyclohexene-1-methanolFR
 dipentene terpene hydrocarbon byproductsFL/FR
(E,E)-2,4-dodecadien-1-olFR
2-ethoxythiazoleFL
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-(furfuryl thio) propionateFL
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl 4-pentenoateFL/FR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl pyruvateFL/FR
2-ethyl-4-butanolFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
 fir carboxylateFR
 furfuryl methyl sulfideFL
 furfuryl propionateFL/FR
1-furfuryl pyrroleFL
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 geranium thiazoleFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 grapefruit menthaneFL/FR
 green dioxolaneFR
 hazelnut pyrazineFL/FR
(E,E)-2,4-heptadien-1-alFL/FR
(E,E)-2,4-heptadien-1-olFL
 heptanalFL/FR
 heptanal cyclic ethylene acetalFR
 heptanolFL/FR
2-heptanolFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
 heptyl isobutyrateFL
 herbal cyclohexaneFR
 herbal dioxaneFR
 herbal heptaneFR
(E,E)-2,4-hexadien-1-olFL
 hexanal propylene glycol acetalFL/FR
(E)-4-hexen-1-alFL/FR
2-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(E)-4-hexen-1-olFL/FR
(Z)-4-hexen-1-olFL/FR
2-hexen-1-olFL/FR
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/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
(E)-2-hexen-1-yl formateFL/FR
(Z)-3-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
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl lactateFL/FR
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl pyruvateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetateFL/FR
 hexyl (E)-2-hexenoateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFL/FR
 hexyl propionateFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 ivy leaf absoluteFR
 jalapeno oleoresinFL
 lily propanolFR
 linalyl formateFL/FR
 linalyl hexanoateFL/FR
 linalyl octanoateFL/FR
 lychee mercaptan acetateFL/FR
 mango thiolFL/FR
 melon nonenoateFL/FR
 melon valerateFL/FR
3-mercapto-3-methyl butanolFL
3-mercaptohexyl butyrateFL
 mesityl oxideFL
 methionalFL
 methyl (E)-2-hexenoateFL/FR
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl-3-furyl disulfideFL
 methyl 2-undecynoateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl 4-pentenoateFL
 methyl benzyl disulfideFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl furfuryl disulfideFL
(E)-methyl geranateFL/FR
 methyl heptanoateFL
 methyl octanoateFL
2-methyl thiazoleFL
2-methyl thio-3,5 or 6-methyl pyrazineFL
2-(methyl thio) acetaldehydeFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
 methyl thiomethyl butyrateFL
2-methyl valeraldehydeFL
 methyl valerateFL
3-methyl valeric acidFL
2-methyl-1,3-dithiolaneFL
3-(5-methyl-2-furyl) butanalFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL/FR
2-methyl-3-(methyl thio) pyrazineFL
(E)-6-methyl-3-hepten-2-oneFL/FR
3-methyl-3-pentanolFL/FR
5-methyl-5-hexen-2-oneFL/FR
2-methyl-5-methoxythiazoleFL
 nerolidyl isobutyrateFL/FR
 neryl formateFL/FR
2,6-nonadien-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
 nonisyl formateFR
 nonyl acetateFL/FR
2,4-octadien-1-alFL/FR
(E,E)-3,5-octadien-2-oneFL/FR
 octanoic acidFL
(E)-2-octen-1-alFL/FR
2-octen-1-olFL/FR
3-octen-1-yl acetateFL/FR
 octen-1-yl cyclopentanoneFL/FR
1-octen-3-olFL/FR
(E)-2-octenoic acidFL
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL
4-penten-1-yl acetateFL
1-penten-3-olFL
2-pentyl cyclopentanoneFR
2-pentyl furanFL/FR
 perillaldehydeFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
isophytolFL/FR
 pineapple pentenoateFL/FR
 potato butanoneFL
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl hexanoateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
2-propyl pyrazineFL
2-propyl thiazoleFL
 propyl thioacetateFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
 radish isothiocyanateFL
 rhubarb undecaneFR
 rose butanoateFL/FR
 rose pyranFR
 seaweed absoluteFL/FR
 sorbyl isobutyrateFL/FR
 tetrahydrofurfuryl alcoholFL
 tetrahydrofurfuryl butyrateFL/FR
3-tetrahydrothiophenoneFL
 theaspiraneFL/FR
 thiogeraniolFL/FR
alpha-thujeneFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecyl acetateFR
2,4,5-trimethyl thiazoleFL
 tropical indeneFR
 tropical oxathianeFL/FR
 tropical thiazoleFL
 vinyl sulfurolFL/FR
 violet dienyneFR
 viridiflorolFL/FR
 woody acetateFR
 wormwood oilFL/FR
 yeast thiazolineFL

potential uses :
 apple
 bean
 citrus
 foliage
 fresh
 grass green grass
 green
 herbal
 melon watermelon muskmelon cantaloupe
 passion fruit
 pear
 pineapple
 plum mirabelle plum
 sherry
 strawberry
 tropical

natural occurrence in :
 apple  
data pagefrankincense oil somalia @ 0.10% S
data pageheracleum candolleanum rhizome oil india @ 0.40% S
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 5.20% S
data pagelavender oil spike spain @ 0.03% S
 melon  
 passion fruit S
 pear  
data pagesalvia atropatana bunge oil iran @ 3.90% S
 sherry  
 strawberry S
 tomato  



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