hexyl heptanoate
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IUPAC name :hexyl heptanoate
InChI :InChI=1/C13H26O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey :IFOGOHVJHKKYCT-UHFFFAOYAZ
SMILES :CCCCCCC(=O)OCCCCCC
cas number :1119-06-8
fema number :4337
jecfa number :1872
molar refractivity :64.05 ± 0.3 cm3
parachor :574.0 ± 4.0 cm3
index of refraction :1.432 ± 0.02
surface tension :29.3 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :25.39 ± 0.5 10-24cm3
XlogP : 5.30
molecular weight : 214.3443400
formula :C13 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :Hexyl heptanoate

organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  
dank foliage mallow leaves green

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86000 to 0.86500 @ 20.00 °C.
pounds per gallon - calc. : 7.164 to 7.206
refractive index :1.42600 to 1.43000 @ 20.00 °C.
boiling point : 252.00 to 253.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 229.00  °F.  TCC  ( 109.44 °C. )
logP (o/w) : 5.49

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for hexyl heptanoate usage levels up to :
  6.0000 % 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 : 23
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 0.200001.00000
beverages(alcoholic) : 0.400002.00000
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : 0.500002.50000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 1.000005.00000
imitation dairy : --
instant coffee / tea : --
jams / jellies : 0.500002.50000
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
 
 
 
 hexyl heptanoate
chemidplus :1119-06-8
EPA Substance Registry Services :1119-06-8

references :
 hexyl heptanoate
jecfa number :1872
NIST Chemistry WebBook :2598284130
pubchem :10504091

other :
synonyms :
 heptanoic acid hexyl ester
 hexyl enanthate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetaldehyde butyl phenethyl acetal
 acetaldehyde di-(Z)-3-hexen-1-yl acetal
 acetaldehyde ethyl phenethyl acetal
 allyl anthranilate
 allyl nonanoate
 anisyl propanal / methyl anthranilate schiff's base
 basil absolute sweet
2-isobutyl thiazole
 cumin acetaldehyde
homocuminic aldehyde
neocyclocitral
 dimethyl benzyl carbinol
2,4-dimethyl cyclohexyl methyl acetate
 galbanum oil terpeneless
 galbanum resinoid
 geranium absolute
 heptyl cinnamate
 heptyl hexanoate
 heptyl phenyl acetate
 herbal heptane
(E)-2-hexen-1-al
2-hexen-1-al
3-hexen-1-al
(E)-2-hexen-1-ol
(Z)-2-hexen-1-ol
(Z)-3-hexen-1-ol
2-hexen-1-ol
3-hexen-1-ol
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl lactate
(Z)-3-hexen-1-yl methyl carbonate
 hexoxyacetaldehyde dimethyl acetal
alpha-hexyl cinnamaldehyde dimethyl acetal
 hexyl phenyl acetate
 hyacinth absolute
 hyacinth butanal
 ivy carbaldehyde
2,4-ivy carbaldehyde
3,5-ivy carbaldehyde
3,6-ivy carbaldehyde
 ivy dioxolane
 ivy leaf absolute
 leaf acetal
 leafy acetal
 leafy oxime
 methyl heptine carbonate
3-methyl-3-pentanol
5-methyl-5-hexen-2-one
(E,Z)-2,6-nonadien-1-yl acetate
2-nonyn-1-al dimethyl acetal
 ocean propanal / methyl anthranilate schiff's base
 octanal dimethyl acetal
(E)-2-octen-1-al
(Z)-2-octen-1-al
(Z)-5-octen-1-yl propionate
 petitgrain combava oil
 phenethyl acetal
 phenethyl cinnamate
 phenethyl isopropyl ether
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenyl acetaldehyde diisobutyl acetal
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
(R)-2-phenyl propyl alcohol
4-phenyl-2-butanol
 plectranthus glandulosus hook f. leaf oil cameroon
 propyl cinnamate
isopropyl phenyl acetate
isopropyl phenyl propionaldehyde
isopropyl quinoline
isopulegyl formate
 rose absolute
 rose leaf absolute
laevo-rose oxide
 styralyl acetate
 tetrahydrofurfuryl cinnamate

(odor and/or flavor) used in :
 foliage
 green
 mallow
 stem

natural occurrence in :
not found in nature



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