hexyl phenyl acetate
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IUPAC name :hexyl 2-phenylacetate
InChI :InChI=1/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKey :MTAHGWGAEGVCLS-UHFFFAOYAT
cas number :5421-17-0
(EINECS) number :226-537-2
fema number :3457
coe number :10694
jecfa number :1015
fl. number :09.804
molar refractivity :65.37 ± 0.3 cm3
parachor :547.3 ± 4.0 cm3
index of refraction :1.493 ± 0.02
surface tension :35.1 ± 3.0 dyne/cm
density :0.980 ± 0.06 g/cm3
polarizability :25.91 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 220.3074000 (IUPAC)
formula :C14 H20 O2
BioActivity Analysis :72617
 
 
export tariff code :2916.35.1500
fda reg :172.515

Suppliers :
Fleurchem :hexyl phenyl acetate
natural
Frutarom :HEXYL PHENYLACETATE
≥99.00%, NI, Kosher
Odor:  Fruity, Green, Rose, Sweet, Vinous, Waxy
Grau Aromatics :HEXYL-PHENYLACETATE
NI, Kosher
Inoue :HEXYL PHENYL ACETATE
Penta :hexyl phenyl acetate
Sigma-Aldrich-SAFC :Hexyl phenylacetate
≥99%, Kosher
Odor:  green; wine-like

organoleptics :
odor type :green
odor strength :medium
odor description :
at 100.00 %.  
sweet green waxy fruity rose wine foliage

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97000 to 0.97700 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.130
refractive index :1.48000 to 1.49000 @ 20.00 °C.
boiling point : 262.00 to 265.00 °C. @ 760.00 mm Hg
boiling point : 154.00 °C. @ 30.00 mm Hg
vapor density :7.5 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.62

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.
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) :6.90 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :ND (μg/capita/day)
Structure Class :I
 
recommendation for hexyl phenyl acetate usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for hexyl phenyl acetate usage levels up to :
  20.0000 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 :3
 
 
 
 hexyl 2-phenylacetate
(EINECS) number :226-537-2
chemidplus :005421170
EPA Substance Registry Services :5421-17-0
dtp/nci :6652

references :
 hexyl 2-phenylacetate
fl. number :09.804
jecfa number :1015
NIST Chemistry WebBook :3998857580
pubchem :204052

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 benzene acetic acid hexyl ester
 hexyl 2-phenylacetate
 hexyl alpha-toluate
 hexyl benzene acetate
N-hexyl phenyl acetate
 phenyl acetic acid hexyl ester

soluble in :
 alcohol

insoluble in :
 water

stability :
 cream
 hair spray
 lotion
 non-discoloring in most media
 powder
 soap

(odor and/or flavor) blends with :
 allyl cyclohexyl acetate
 allyl nonanoate
isoamyl acetoacetate
isoamyl benzoate
isoamyl laurate
 amyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
 butyl hexanoate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 cinnamyl alcohol
(E)-cinnamyl alcohol
 clary sage concrete
 cognac oil green
 cognac oil white
 cyclohexyl propionate
 decanal diethyl acetal
9-decenoic acid
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dimethyl anthranilate
 ethyl (E,Z)-2,4-decadienoate
 ethyl 2-octenoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl chrysanthemate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
2-ethyl-4-butanol
 farnesyl acetone
1-furfuryl pyrrole
 geranyl acetate
 geranyl acetoacetate
 grape butyrate
 heptanal
3-heptyl dihydro-5-methyl-2(3H)-furanone
 heptyl formate
2-hexanol
(Z)-3-hexen-1-yl butyrate
(Z)-3-hexen-1-yl formate
(E)-2-hexen-1-yl isovalerate
 hexyl 2-furoate
 hexyl 2-methyl butyrate
 hexyl isobutyrate
 hexyl octanoate
 hydroxycitronellal
 hydroxycitronellal dimethyl acetal
 jasmin cyclopentanol
 lily pentanal
 melon nonenoate
2-methyl butyl 2-methyl butyrate
 methyl butyl phenyl acetate
 methyl decanoate
(E)-methyl geranate
2-methyl heptanoic acid
 methyl hydrocinnamate
 methyl nonanoate
 methyl octanoate
2-methyl undecanal dimethyl acetal
2-methyl-1-butanol
 neryl butyrate
(E,Z)-3,6-nonadien-1-yl acetate
3,6-nonadien-1-yl acetate
2-nonanol
(E)-2-nonen-1-ol
(Z)-3-nonen-1-ol
(Z)-6-nonen-1-ol
 octanol
(E)-2-octen-1-al
 opoponax oil
 opoponax resinoid
 peach pivalate
2-pentanone
 phenethyl octanoate
 phenethyl senecioate
 phenyl acetaldehyde ethylene glycol acetal
 propyl heptanoate
 rhodinol
 rhodinyl phenyl acetate
 rose oil
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
(E)-2-tetradecen-1-al

(odor and/or flavor) used in :
 cassie acacia farnesiana
 chocolate cocoa
 floral
 foliage
 grape
 honey miel
 mint
 powder
 reseda mignonette
 tea
 tuberose tubereuse
 violet leaf

natural occurrence in :
grape muscat grape
mint
tea



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