prenyl acetate
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Notes :
Isoamyl acetate replacer.
 
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IUPAC name :3-methylbut-2-enyl acetate
InChI :InChI=1/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChIKey :XXIKYCPRDXIMQM-UHFFFAOYAR
SMILES :CC(=CCOC(=O)C)C
cas number :1191-16-8
(EINECS) number :214-730-4
beilstein number :1746265
fema number :4202
coe number :11796
jecfa number :1827
fl. number :09.692
molar refractivity :36.15 ± 0.3 cm3
parachor :318.7 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :26.1 ± 3.0 dyne/cm
density :0.909 ± 0.06 g/cm3
polarizability :14.33 ± 0.5 10-24cm3
XlogP : 1.40
molecular weight : 128.1689800 (IUPAC)
formula :C7 H12 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.39.9500
fda reg :unspecified
Suppliers :
Bedoukian Research :PRENYL ACETATE
≥98.0%, Kosher
Odor:  A fruity mango odor with apple, pear banana nuances
Very useful for artificial Lavandin, Lavender and Bergamot Oils.
Flavor:  fruity
Can be used as a solid middle note for fruity flavors especially mango.
Berje :Prenyl Acetate
Citrus and Allied Essences :Prenyl Acetate
Grau Aromatics :VERTENOL-ACETATE (PRENYL-ACETATE)
NI, Kosher
IFF :Prenyl Acetate
Odor:  Fruity, Pear, Green
Fruity, floral, pear. Not as pungent as amyl acetate but relatively longer lasting. Fresh, green nuances.
Inoue :PRENYL ACETATE
John D. Walsh :Prenyl Acetate
Moellhausen :prenyl acetate
98% min. nature identical kosher
Odor:  natural, fresh, fruity, green apple, banana and pear note, volatile, reminiscent of ylang top
Flavor:  natural green apple, banana
Penta :prenyl acetate
SAFC Global® :Prenyl acetate
≥98%, Kosher
Odor:  apple; lavender; green
Symrise :Prenyl acetate
Odor:  fruity, fresh
Flavor:  powerful, fruity and sweet
Vigon :Prenyl Acetate
Odor:  Fruity, fresh
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in propylene glycol.  		sweet fresh banana fruity jasmin ripe heliotrope balsam
Luebke, William tgsc, (2006)
odor sample from :Sigma-Aldrich Inc.
taste description:
at 30.00 ppm in water.  		sweet banana fruity ripe floral green
Luebke, William tgsc, (2006)
substantivity :< 1 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91400 to 0.92200 @ 25.00 °C.
pounds per gallon - calc. : 7.605 to 7.672
specific gravity :0.91500 to 0.92300 @ 20.00 °C.
pounds per gallon - calc. : 7.623 to 7.689
refractive index :1.42500 to 1.43100 @ 20.00 °C.
boiling point : 151.00 to 152.00 °C. @ 752.00 mm Hg
boiling point : 148.00 to 149.00 °C. @ 760.00 mm Hg
vapor pressure :1.90000 mm/Hg @ 20.00 °C.
flash point : 121.00  °F.  TCC  ( 49.44 °C. )
logP (o/w) : 2.07
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    2900.00  mg/kg
National Technical Information Service. Vol. OTS0571762

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 817, 1982.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :20.00 (μg/capita/day)
 
recommendation for prenyl acetate fragrance usage levels up to :
  10.0000 % 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 : 22
 average usual ppmaverage maximum ppm
baked goods : 10.00000100.00000
beverages(nonalcoholic) : 0.300003.00000
beverages(alcoholic) : 1.5000015.00000
breakfast cereal : 0.300001.50000
cheese : --
chewing gum : 15.00000100.00000
condiments / relishes : --
confectionery froastings : 1.5000010.00000
egg products : 1.5000010.00000
fats / oils : 1.5000010.00000
fish products : --
frozen dairy : 6.0000060.00000
fruit ices : 3.0000030.00000
gelatins / puddings : 3.0000030.00000
granulated sugar : --
gravies : --
hard candy : 5.0000050.00000
imitation dairy : --
instant coffee / tea : 0.600006.00000
jams / jellies : 3.0000030.00000
meat products : --
milk products : 0.600006.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 1.5000015.00000
snack foods : --
soft candy : 3.0000030.00000
soups : --
sugar substitutes : --
sweet sauces : --
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
WISER :UN 1993
 
WGK Germany :2
 
 
 
 
3-methylbut-2-enyl acetate
(EINECS) number :214-730-4
RTECS :EM9473700 for cas# 1191-16-8
chemidplus :001191168
EPA Substance Registry Services :1191-16-8
references :
 
3-methylbut-2-enyl acetate
fl. number :09.692
jecfa number :1827
NIST Chemistry WebBook :3974971294
pubchem :157763
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 :
3,3-dimethyl allyl acetate
3-methyl-2-buten-1-ol acetate
3-methyl-2-buten-1-yl acetate
3-methyl-2-butenyl acetate
3-methylbut-2-enyl acetate
isopent-2-enyl acetate
 vertenol acetate
soluble in :
 alcohol
insoluble in :
 water
stability :
 alcoholic lotion
 antiperspirant
 deo stick
 fabric softener
 hard surface cleaner
 shampoo
 soap
potential blenders :    note
 allyl isovalerateFL/FR
 allyl salicylateFR
 amyl acetateFL/FR
isoamyl acetateFL/FR
 amyl butyrateFL/FR
 amyl heptanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl propionateFL/FR
 banana notes 
 butyl acetateFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl isovalerateFL/FR
 cyclohexyl propionateFL/FR
 diethyl maleateFL
2-ethyl butyl acetateFL/FR
 furfuryl acetateFL/FR
 linalyl butyrateFL/FR
 methyl 4-methyl valerateFL
isopropyl acetateFL/FR
isopropyl octanoateFL/FR
 violet methyl carbonateFR
potential uses :
 apple green apple
 banana
 bergamot
 fruit
 green
 lavandin
 lavender
 melon
 pear
natural occurrence in :    note
 ylang ylang oil S
data pageylang ylang oil @ 0.33% S
data pageylang ylang oil I (cananga odorata hook. f. and thomas.) @ 0.89% S
data pageylang ylang oil II (cananga odorata hook. f. and thomas.) @ 0.08% S
data pageylang ylang oil III @ 0.02% S

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