hexyl butyrate
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IUPAC name :hexyl butanoate
InChI :InChI=1/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKey :XAPCMTMQBXLDBB-UHFFFAOYAO
SMILES :CCCCCCOC(=O)CCC
cas number :2639-63-6
(EINECS) number :220-136-6
beilstein number :1754469
fema number :2568
coe number :271
jecfa number :153
fl. number :09.045
molar refractivity :50.15 ± 0.3 cm3
parachor :454.7 ± 4.0 cm3
index of refraction :1.422 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.874 ± 0.06 g/cm3
polarizability :19.88 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Advanced Biotech :hexyl butyrate
98% min. natural
Odor:  Apricot, Fruity
Cargill :HEXYL BUTYRATE
natural, Kosher
Odor:  Sweet, Fruity, Pineapple
Fleurchem :hexyl butyrate
natural
Frutarom :HEXYL BUTYRATE
≥99.00%, NI, Kosher
Odor:  Apple, Fruity, Green, Soapy, Sweet
Suggested Uses: Alcoholic Beverages, Apple, Cocoa, Cranberry, Hard Fruits, Kiwi, Plum, Soft Fruits, Tea
Grau Aromatics :HEXYL-BUTYRATE
NI, Kosher
Inoue :HEXYL BUTYRATE
Moellhausen :hexyl butyrate
99% min. nature identical kosher
Mooreganics :Hexyl Butyrate
Natural (Organic Compliant)
Odor:  FRUITY
Penta :hexyl butyrate
SAFC Global® :Hexyl butyrate
≥98%, Kosher, FG
Odor:  apricot; pineapple; sweet
SAFC Global® :Hexyl butyrate
≥98%, natural
Odor:  apricot; pineapple; sweet
Ungerer :Hexyl Butyrate
Vigon :Hexyl Butyrate
Vigon :Hexyl Butyrate
Natural
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		green sweet fruity apple waxy soapy
Luebke, William tgsc, (1992)
odor sample from :J. Manheimer, Inc.
odor description:
at 2.00 %.  		Green, fruity, estry and vegetative with a waxy nuance
Mosciano, Gerard P&F 22, No. 6, 41, (1997)
taste description:
at 5.00 ppm.  		Green, waxy, soapy and fruity
Mosciano, Gerard P&F 22, No. 6, 41, (1997)
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86100 to 0.86500 @ 25.00 °C.
pounds per gallon - calc. : 7.164 to 7.198
refractive index :1.41500 to 1.41900 @ 20.00 °C.
melting point : -78.00 °C. @ 760.00 mm Hg
boiling point : 204.00 to 206.00 °C. @ 760.00 mm Hg
vapor density :5.9 ( Air = 1 )
flash point : 178.00  °F.  TCC  ( 81.11 °C. )
logP (o/w) : 3.81
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 : 12 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1977b)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :110.00 (μg/capita/day)
 
recommendation for hexyl butyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for hexyl butyrate flavor usage levels up to :
  10.0000 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 butanoate
(EINECS) number :220-136-6
RTECS :ET4203000 for cas# 2639-63-6
chemidplus :002639636
EPA Substance Registry Services :2639-63-6
references :
 
hexyl butanoate
fl. number :09.045
jecfa number :153
NIST Chemistry WebBook :3005630915
pubchem :160679
Flavornet :2639-63-6
Cosmetics :
Cosmetic uses : perfuming agents
other :
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 :
 butanoic acid hexyl ester
 butyric acid hexyl ester
 hexyl butanoate
N-hexyl butanoate
1-hexyl butyrate
N-hexyl butyrate
N-hexyl N-butanoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
2-acetyl-2-thiazolineFL
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl tiglateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
isoamyl heptanoateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 bark carbaldehydeFR
 berry pentadienoateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl heptanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL
 cedarwood oil lebanonFR
 champaca flower oilFR
 cherry pentenoateFL/FR
 cinnamyl isovalerateFL/FR
 citronella oilFL/FR
 citronellal / methyl anthranilate schiff's baseFR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
 cyclohexyl propionateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 dibutyl sulfideFL/FR
 diethyl malonateFL/FR
2,5-dimethyl pyrazineFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
3,7-dimethyl-6-octenoic acidFL
(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 2-cyclohexyl propionateFR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl pyridineFL
2-ethyl-4-butanolFL/FR
 fir carboxylateFR
 furfuryl propionateFL
1-furfuryl pyrroleFL/FR
3-(2-furyl) acroleinFL
 geranyl acetateFL/FR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 grape butyrateFL/FR
 green acetateFR
 green dioxolaneFR
 green hexanalFL/FR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
(Z)-3-hepten-1-olFL/FR
3-hepten-2-oneFL/FR
2-heptenoic acidFL
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 heptyl formateFL/FR
 heptyl heptanoateFL/FR
 heptyl isobutyrateFL/FR
 hexanalFL/FR
 hexanal dihexyl acetalFL
 hexanal propylene glycol acetalFL/FR
(Z)-3-hexen-1-alFL/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 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
(Z)-3-hexen-1-yl butyrateFL/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
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
(Z)-3-hexenoic acidFL
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 hydroxycitronellalFL/FR
 jasmin cyclopentanolFR
 lemongrass oilFL/FR
 lilac acetaldehydeFL/FR
 lily pentanalFR
 lily propanolFR
 linalyl hexanoateFL/FR
 litsea cubeba oilFL/FR
 marigold oil mexico 
 marigold pot absoluteFL/FR
 melon nonenoateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl butyl phenyl acetateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl R-3-acetoxyhexanoate 
3-(methyl thio) hexanalFL
2-methyl undecanal dimethyl acetalFR
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
2-methyl-2-penten-1-alFL/FR
4-methyl-2-penten-1-alFL
3-methyl-3-pentanolFL
 mimosa absoluteFL/FR
 muguet shiseolFL/FR
 nerolidyl isobutyrateFR
 neryl butyrateFL/FR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 palmarosa oilFL/FR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 perillaldehydeFL/FR
laevo-perillaldehydeFL/FR
 phenoxyethyl isobutyrateFL/FR
 phenyl acetaldehyde ethylene glycol acetalFR
4-phenyl-2-butyl acetateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
 tagete oil indiaFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tricyclodecenyl acetateFR
 tricyclodecyl acetateFR
3,5,5-trimethyl hexanolFL/FR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
potential uses :
 apple
 apricot
 banana
 blackberry
 chocolate cocoa
 citrus
 cranberry
 currant
 date
 ginger
 grape
 grass green grass
 guava
 hops houblon
 huckleberry bilberry
 kiwi
 lavandin
 lavender
 mango
 melon
 orange
 passion fruit
 peach
 pear
 pineapple
 plum
 quince
 strawberry
natural occurrence in :    note
 apple  
 apricot S
 banana  
 cocoa S
 cranberry S
 grape concord grape  
 grape muscat grape  
data pagegrapefruit oil california @ trace% S
 guava S
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 17.00% S
 lavandin  
data pagelavandin oil abrialis @ 0.30% S
data pagelavandin oil grosso @ 0.28% S
 lavender  
data pagelavender oil CO2 extract france @ 0.35% S
data pagelavender oil france @ 0.25% S
data pagelavender oil spike france @ 0.02% S
data pagelavender oil spike spain @ 0.37% S
 mango S
data pageosmanthus absolute @ trace% S
 passion fruit S
 pear  
 plum  
 quince S
 rum  
data pagesalvia atropatana bunge oil iran @ 1.30% S
 strawberry S
 tea  
 wine  

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