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
Molar Refractivity :56.51 ± 0.3 cm3 (est)
Parachor :468.6 ± 4.0 cm3 (est)
Index of Refraction :1.495 ± 0.02 (est)
Surface Tension :34.2 ± 3.0 dyne/cm (est)
Density :0.992 ± 0.06 g/cm3 (est)
Polarizability :22.40 ± 0.5 10-24cm3 (est)
XlogP : 3.80 (est)
XlogP3 : 3.80 (est)
Molecular Weight : 192.2542400 (IUPAC) (PT) (112)
Formula :C12 H16 O2
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : 857
Fl@vouring Number : 09.755
FDA Mainterm : ISOAMYL BENZOATE.
FDA Regulation. :FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
Suppliers :
Cargill :ISOAMYL BENZOATE
natural, Kosher
Odor:  Mild, Sweet, Balsamic, Fruity
Fontarome :ISOAMYL BENZOATE
Odor:  Fruity, slightly pungent
Global Essence :isoAMYL BENZOATE
Inoue :isoAMYL BENZOATE
Penta :isoamyl benzoate
2-peak
SAFC Global® :Isoamyl benzoate
≥98%, isoamyl benzoate 70 %, FCC, Kosher
TCI AMERICA :isoamyl Benzoate
>98.0%(GC)
Vigon :isoAmyl Benzoate
Organoleptics :
Odor Type :balsamic
Odor Strength :medium
Odor Description:
at 100.00 %.  		sweet balsamic green waxy
Luebke, William tgsc, (1989)
Odor sample from :Sigma-Aldrich Inc.
Odor Description:
Sweet, fruity, green and waxy
Mosciano, Gerard P&F 15, No. 3, 51, (1990)
Taste Description:
at 25.00 ppm.  		Sweet, fruity with a green tropical nuance
Mosciano, Gerard P&F 15, No. 3, 51, (1990)
Substantivity :96  Hour(s)
Properties :
Appearence :colorless to pale yellow clear oily liquid
Food Chemicals Codex Listed :Yes
Vapor Pressure :0.02600 mm/Hg @ 20.00 °C.
Flash Ppoint :> 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 :
Category :flavor and fragrance agents
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 fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
Recommendation for isoamyl benzoate flavor 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
BioActivity Analysis :74800
(EINECS) Number :202-334-4
RTECS :DH3078000 for cas# 94-46-2
Chemidplus :000094462
EPA Substance Registry Services :94-46-2
dtp/nci :9284
References :
 
3-methylbutyl benzoate
NIST Chemistry WebBook :3362166996
Pubchem :150236
Cosmetics :
Cosmetic Uses : perfuming agents
Other :
Export Tariff Code :2915.13.0000
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 :
 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
Similar Products:    note
 amyl benzoate
Soluble in :
 alcohol
 water, 13.7 mg/L @ 25C (est)
Insoluble in :
 water
Potential Blenders :    note
2-acetyl furanFL/FR
 allyl amyl glycolateFR
 allyl cyclohexyl propionateFL/FR
 amber carbinolFR
 ambroxanFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 armoise oilFR
 bay leaf oilFL/FR
 beeswax absoluteFL/FR
 benzoin resinoid siamFL/FR
 benzophenoneFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oil bergaptene reduced italyFL/FR
 blood orange oil italyFL/FR
 bois de rose oil brazilFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 citrus carbaldehydeFR
 clary sage oil franceFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 coumarinFR
para-cresyl caprylateFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
 decyl acetateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 diphenyl oxideFL/FR
 dodecanal (aldehyde C-12 lauric)FL/FR
 dodecanolFL/FR
 ethyl heptanoateFL/FR
 ethyl laurateFL/FR
 ethyl phenyl acetateFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 fir needle oil siberiaFL/FR
 floral pyranolFR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 green acetateFR
 heliotropyl acetoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl tiglateFL/FR
 ho leaf oilFR
 hyacinth etherFR
2,4-ivy carbaldehydeFL/FR
 juniper berry oilFL/FR
 labdanum resinoidFR
 lavender absolute bulgariaFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 methyl (E)-cinnamateFL/FR
 methyl benzoateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl isoeugenolFL/FR
2-methyl undecanal (aldehyde C-12 mna)FL/FR
 methyl undecylenateFL/FR
 mimosa absolute franceFL/FR
 muguet carboxaldehydeFR
 narcissus absoluteFR
 nerolFL/FR
gamma-nonalactone (aldehyde C-18)FL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orange peel oil sweet c.p. brazilFL/FR
 orris pyridine 25% ipmFR
 patchouli ethanoneFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propyl alcoholFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactone (aldehyde C-14)FL/FR
 verymossFR
 vetiver oil haitiFL/FR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
Potential Uses :
 almondFR
 amberFR
 ambergrisFR
 appleFR
 apricotFR
 balsamFR
 bananaFR
 cherryFR
 chocolate cocoa 
 clover trefle le'trefle incarnatFR
 cranberryFR
 fern fougereFR
 fixer 
 gooseberryFR
 hay new mown hay foin coupeFR
 mulberryFR
 nutFL
 orchidFR
 orientalFR
 peachFR
 plumFR
 plum greengage plum 
 powderFR
 pruneFR
 quinceFR
 saffronFR
 softener 
 sweet peaFR
 tangerineFR
 tobaccoFR
 tonka beanFR
 tropicalFL
Natural Occurrence in :    note
 beer  
data pagechampaca concrete @ 0.05% S
 cherry  
 cocoa S
 quince S
 vinegar  


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