benzyl hexanoate
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IUPAC name :benzyl hexanoate
InChI :InChI=1/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKey :HRSXWUSONDBHSP-UHFFFAOYAB
SMILES :CCCCCC(=O)OCC1=CC=CC=C1
cas number :6938-45-0
(EINECS) number :230-068-9
fema number :4026
coe number :10521
fl. number :09.316
molar refractivity :60.74 ± 0.3 cm3
parachor :507.5 ± 4.0 cm3
index of refraction :1.495 ± 0.02
surface tension :35.2 ± 3.0 dyne/cm
density :0.990 ± 0.06 g/cm3
polarizability :24.07 ± 0.5 10-24cm3
XlogP : 3.90
XlogP3 : 3.90
molecular weight : 206.2808200 (IUPAC)
formula :C13 H18 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.90.0000
fda reg :unspecified
Suppliers :
Inoue :BENZYL HEXANOATE
Nanjing :benzyl hexanoate
orders in chinese.
Penta :benzyl hexanoate
organoleptics :
odor strength :medium
odor description:
at 100.00 %.  		green apricot fruity gardenia jasmin
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97800 to 0.98500 @ 25.00 °C.
pounds per gallon - calc. : 8.138 to 8.196
refractive index :1.48600 to 1.49200 @ 20.00 °C.
boiling point : 270.00 to 272.00 °C. @ 760.00 mm Hg
flash point : 221.00  °F.  TCC  ( 105.00 °C. )
logP (o/w) : 4.05
safety :
Oral Toxicity(LD50) : 
  Not determined
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) :0.75 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for benzyl hexanoate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
 
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 on the "LIBRARY" link.
publication number : 21
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 1.000005.00000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 1.000005.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
 
 
 
 
benzyl hexanoate
(EINECS) number :230-068-9
chemidplus :006938450
EPA Substance Registry Services :6938-45-0
dtp/nci :53964)
references :
 
benzyl hexanoate
fl. number :09.316
NIST Chemistry WebBook :1250413461
pubchem :165943
other :
VCF-Online: VCF Volatile Compounds in Food
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzyl caproate
 hexanoic acid benzyl ester
 hexanoic acid phenyl methyl ester
 phenylmethyl hexanoate
Similar Products:    note
 allyl hexanoate
 allyl thiohexanoate
 amyl hexanoate
isoamyl hexanoate
para-anisyl 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
 linalyl 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 propionateFL/FR
 allyl tiglateFL
alpha-amyl cinnamaldehyde diethyl acetalFR
 amyl hexanoateFL/FR
 apricot isobutyrateFR
 apricot notes 
 benzyl heptanoateFR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
2-butanolCS
 butyl 2-methyl butyrateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
para-cresyl isobutyrateFL/FR
gamma-damasconeFR
 decen-1-yl cyclopentanoneFL/FR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
alpha,alpha-dimethyl benzyl isobutyrateFL/FR
6,8-dimethyl-2-nonanolFR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 fir carboxylateFR
 gardenia oxideFR
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
 green methanoindeneFR
(E,E)-2,4-heptadien-1-olFL
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/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 
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-pentenoateFL
(E)-methyl geranateFL/FR
 methyl valerateFL/FR
3-methyl valeric acidFL
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
4-phenyl-2-butyl acetateFL/FR
 propyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 sorbyl isobutyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 tricyclodecyl acetateFR
 woody acetateFR
potential uses :
 agrumen
 algae
 amaryllis
 apple green apple
 apricot
 apricot brandy
 artichoke
 asafoetida
 asparagus
 avocado
 basil
 boxwood
 boxwood blossom
 boxwoodberry
 cajuput
 carrot
 carrot seed
 cassie acacia farnesiana
 cassis black currant bud
 celery
 chamomile
 cilantro
 clary sage
 clematis
 cognac
 cortex
 costus
 cucumber
 daffodil narcissus
 evergreen
 fennel
 fern fougere
 fig
 fir
 foliage
 frangipanni plumeria
 galbanum
 gardenia
 grass green grass
 green
 guava
 hops houblon
 hyacinth jacinthe
 hydrangea
 ivy leaf
 jonquil narcissus jonquilla
 leaf
 leaf green leaf
 lotus
 marjoram
 mimosa wattle
 narcissus narcisse
 pansy
 parsley
 pear prickly pear
 pepper bell pepper
 pine scotch pine
 privet
 privet blossom
 reseda mignonette
 rhubarb
 rose geranium
 rose leaf
 stem
 strawberry leaf
 vegetable
 weedy
natural occurrence in :    note
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10% S

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