isoamyl benzoate
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Notes :
Used in most amber compounds.
 
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IUPAC name :3-methylbutyl benzoate
InChI :InChI=1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey :MLLAPOCBLWUFAP-UHFFFAOYAK
SMILES :CC(C)CCOC(=O)C1=CC=CC=C1
cas number :94-46-2
(EINECS) number :202-334-4
beilstein number :1946447
fema number :2058
coe number :562
jecfa number :857
fl. number :09.755
molar refractivity :56.51 ± 0.3 cm3
parachor :468.6 ± 4.0 cm3
index of refraction :1.495 ± 0.02
surface tension :34.2 ± 3.0 dyne/cm
density :0.992 ± 0.06 g/cm3
polarizability :22.40 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3 : 3.80
molecular weight : 192.2542400 (IUPAC)
formula :C12 H16 O2
BioActivity Analysis :74800
NMR Predictor :Predict
 
 
export tariff code :2915.13.0000
fda reg :172.515

Suppliers :
Cargill - Alfrebro :ISOAMYL BENZOATE
natural, Kosher
Fontarome :ISOAMYL BENZOATE
Odor:  Fruity, slightly pungent
Inoue :isoAMYL BENZOATE
Penta :isoamyl benzoate
2-peak
Sigma-Aldrich-SAFC :Isoamyl benzoate
≥98%, isoamyl benzoate 70 %, FCC, Kosher
TCI AMERICA :isoamyl Benzoate
>98.0%(GC)

organoleptics :
odor type :balsamic
odor strength :medium
odor description :¹
at 100.00 %.  
sweet balsamic green waxy
odor sample from :Sigma-Aldrich Inc.
substantivity :96  Hour(s)

properties :
appearence :colorless to pale yellow clear oily liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :0.98400 to 0.99200 @ 25.00 °C.
pounds per gallon - calc. : 8.188 to 8.254
refractive index :1.49100 to 1.49700 @ 20.00 °C.
boiling point : 261.00 to 262.00 °C. @ 760.00 mm Hg
boiling point : 165.00 to 166.00 °C. @ 50.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.02600 mm/Hg @ 20.00 °C.
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 4.14

safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
Human experience : 6 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    6330.00  mg/kg
(Weir & Wong, 1971b)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 495, 1973.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :96.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :33.00 (μg/capita/day)
Structure Class :I
 
limits in the finished product for - "leave on the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "no skin contact" :
  6.0000 % Recommendation.
recommendation for isoamyl benzoate usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for isoamyl benzoate usage levels up to :
  200.0000 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
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 3-methylbutyl benzoate
(EINECS) number :202-334-4
RTECS :DH3078000 for 94-46-2
chemidplus :000094462
EPA Substance Registry Services :94-46-2
dtp/nci :9284

references :
 3-methylbutyl benzoate
fl. number :09.755
jecfa number :857
NIST Chemistry WebBook :3362166996
pubchem :150236

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1989)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzoic acid 1-(3-methyl) butyl ester
 benzoic acid isopentyl ester
3-methyl butyl benzoate
3-methyl-1-butyl benzoate
1-(3-methyl) butyl benzoate
3-methylbutyl benzoate
isopentyl alcohol benzoate
isopentyl benzoate

soluble in :
 alcohol
 water, 13.7 mg/L @ 25C

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl furan
 allyl amyl glycolate
 allyl cyclohexyl propionate
 amber carbinol
 ambroxan
alpha-amyl cinnamaldehyde
isoamyl salicylate
 amyris wood oil
para-anisaldehyde
para-anisyl alcohol
 armoise oil
 bay leaf oil
 beeswax absolute
 benzoin resinoid
 benzophenone
 benzyl acetate
 benzyl alcohol
 benzyl benzoate
 benzyl cinnamate
 benzyl isoeugenol
 benzyl propionate
 benzyl salicylate
 bergamot oil
 blood orange oil
 bois de rose oil
isobutyl cinnamate
isobutyl quinoline
isobutyl salicylate
 caraway seed oil
 carrot seed oil
 cedarwood oils
 cinnamyl alcohol
 cistus oil
 citronellol
 citrus carbaldehyde
 clary sage oil
 clover nitrile
 coriander seed oil
 coumarin
para-cresyl caprylate
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
 decyl acetate
 dimethyl anthranilate
 dimethyl benzyl carbinyl butyrate
 diphenyl oxide
 dodecanal
 dodecanol
 ethyl heptanoate
 ethyl laurate
 ethyl phenyl acetate
isoeugenyl acetate
 fir balsam absolute
 fir needle oil
 floral pyranol
 galbanum oil
 gardenia oxide
 geraniol
 green acetate
 heliotropyl acetone
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
 hexyl 2-methyl butyrate
 hexyl acetate
alpha-hexyl cinnamaldehyde
 hexyl tiglate
 ho leaf oil
 hyacinth ether
 ionones
2,4-ivy carbaldehyde
 juniper berry oil
 labdanum resinoid
 lavender absolute
 leerall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 methyl benzoate
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
2-methyl undecanal
 methyl undecylenate
 mimosa absolute
 muguet carboxaldehyde
 musks
 narcissus absolute
 nerol
gamma-nonalactone
 oakmoss absolute
 ocean propanal
 orange oil
 orris pyridine
 patchouli ethanone
 petitgrain oil
 phenethyl acetate
 phenethyl alcohol
 phenyl acetaldehyde dimethyl acetal
3-phenyl propyl alcohol
 rhodinol
 rose butanoate
 santall
alpha-terpineol
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
gamma-undecalactone
 verymoss
 vetiver oil
 violet methyl carbonate
 woody acetate
 woody amylene

(odor and/or flavor) used in :
 almond
 amber
 ambergris
 apple
 apricot
 balsam
 banana
 cherry
 chocolate cocoa
 clover trefle le'trefle incarnat
 cranberry
 fern fougere
 fixer
 gooseberry
 hay new mown hay foin coupe
 mulberry
 nut
 orchid
 oriental
 peach
 plum
 plum greengage plum
 powder
 prune
 quince
 rum
 softener
 sweet pea pois de senteur
 tangerine
 tobacco tabac tabaco
 tonka
 tropical

natural occurrence in :
beer
data pagechampaca concrete @ 0.05%
cherry
cocoa
quince
vinegar



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