isobutyl benzoate
 
Notes:
Used in perfumery and food flavouring. Present in banana, sweet cherry, papaya, beer, cider and cocoa
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Fragrance Demo Formulas
2-methylpropyl benzoate (Click)
CAS Number: 120-50-3Picture of molecule
ECHA EINECS - REACH Pre-Reg: 204-401-3
FDA UNII:KQ6XZ9WJII
Nikkaji Web: J46.183K
Beilstein Number: 2045961
MDL: MFCD00048344
FEMA Number: 2185
CoE Number: 567
XlogP3: 3.60 (est)
Molecular Weight: 178.23098000
Formula: C11 H14 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: cosmetic, flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
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Perfumer and Flavorist: Search
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Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 856  isobutyl benzoate
Flavis Number: 09.757 (Old)
DG SANTE Food Flavourings: 09.757  isobutyl benzoate
FEMA Number: 2185  isobutyl benzoate
FDA Mainterm: ISOBUTYL 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.
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Physical Properties:
Appearance: colorless clear oily liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.99400 to 0.99700 @  25.00 °C.
Pounds per Gallon - (est).: 8.271 to  8.296
Refractive Index: 1.49300 to 1.49600 @  20.00 °C.
Boiling Point: 238.00 to  240.00 °C. @ 760.00 mm Hg
Boiling Point: 124.00 to  125.00 °C. @ 20.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure: 0.037000 mm/Hg @ 25.00 °C. (est)
Flash Point: 205.00 °F. TCC ( 96.11 °C. )
logP (o/w): 3.230
Shelf Life: 24.00 month(s) or longer if stored properly.
Storage: store in cool, dry place in tightly sealed containers, protected from heat and light.
Soluble in:
 alcohol
 water, 98.34 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: balsamic
Odor Strength: medium
Odor Description:
at 100.00 %. 
sweet fruity musty powdery balsam
Substantivity: 16 Hour(s)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
preservatives
solvents
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Safety Information:
Most important hazard(s):
Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human Experience: 2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
  gavage-rat LD50  [sex: M,F] 3685 mg/kg
(Levenstein, 1973e)

oral-rat LD50  5600 mg/kg
Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.

oral-mouse LD50  4800 mg/kg
Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994.

Dermal Toxicity:
  Not determined
Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category: cosmetic, flavor and fragrance agents
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":
  8.0000 % Recommendation.
Recommendation for isobutyl benzoate usage levels up to:
  8.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.37 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 1.00 (μg/capita/day)
Structure Class: I
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 Flavor Ingredient Library
publication number: 3
Click here to view publication 3
 average usual ppmaverage maximum ppm
baked goods: 10.0000023.00000
beverages(nonalcoholic): 2.000009.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.90000
fruit ices: -7.90000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -12.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
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: --
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Safety References:
Flavor & Extract Manufacturers Association (FEMA) reference(s):
The FEMA GRAS assessment of benzyl derivatives used as flavor ingredients.View pdf
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23
View page or View pdf
Flavouring Group Evaluation 54 (FGE.54)[1] - Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20 (2005) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23
View page or View pdf
Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf
EPI System: View
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 120-50-3
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 61048
National Institute of Allergy and Infectious Diseases: Data
WGK Germany:2
 2-methylpropyl benzoate
Chemidplus: 0000120503
RTECS: DH4185000 for cas# 120-50-3
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References:
 2-methylpropyl benzoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 120-50-3
Pubchem (cid): 61048
Pubchem (sid): 135018858
Pherobase: View
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
CHEBI: View
CHEMBL: View
HMDB (The Human Metabolome Database): HMDB40583
FooDB: FDB020365
Export Tariff Code: 2916.31.1190
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
aldehydic
 dodecanal (aldehyde C-12 lauric)FL/FR
amber
 cistus ladaniferus resinoidFR
animal
 animal carbolactoneFR
 civet absoluteFL/FR
 costus valerolactoneFR
para-cresyl caprylateFL/FR
 indoleFL/FR
anisic
para-acetanisoleFL/FR
para-anisyl phenyl acetateFL/FR
balsamic
isoamyl benzoateFL/FR
 amyris wood oilFL/FR
siam benzoin resinoidFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl salicylateFL/FR
isobutyl cinnamateFL/FR
 cinnamyl alcoholFL/FR
 hexyl cinnamateFR
 methyl cinnamateFL/FR
 octyl benzoateFR
 peru balsam oilFL/FR
2-phenoxyethyl formateFR
3-phenyl propyl alcoholFL/FR
 phenyl salicylateFR
 terpinyl butyrateFL/FR
berry
 raspberry ketone methyl etherFL/FR
buttery
 acetoinFL/FR
chemical
 propyl propionateFL/FR
chocolate
isoamyl phenyl acetateFL/FR
earthy
 octyl phenyl acetateFL/FR
floral
alpha-amyl cinnamaldehydeFL/FR
alpha-amyl cinnamyl acetateFL/FR
isoamyl salicylateFL/FR
 azalea fragranceFR
 benzyl acetateFL/FR
 benzyl acetoneFL/FR
 benzyl alcoholFL/FR
 bois de rose oil brazilFL/FR
 boronia absoluteFL/FR
isobutyl salicylateFL/FR
 coranol (Firmenich)FR
 dihydrolinaloolFL/FR
 dimethyl benzyl carbinolFL/FR
3,6-dimethyl-3-octanolFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 floral pyranolFR
 heliotropyl acetoneFL/FR
alpha-hexyl cinnamaldehydeFL/FR
laevo-linaloolFL/FR
dextro-linaloolFL/FR
 linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
4-methyl-2-(2-methyl propyl)-1,3-oxathiane 
 nerolidolFL/FR
 ocean propanalFL/FR
 papaya isobutyrateFL/FR
 phenethyl alcoholFL/FR
 phytolFL/FR
 tetrahydrolinaloolFL/FR
fruity
 acetoin acetateFL/FR
bitter almond oilFL/FR
para-anisyl propionateFL/FR
 benzaldehyde glycrol acetalFL/FR
 benzyl isovalerateFL/FR
 cherry oxyacetateFL/FR
 cherry propanolFL/FR
 ethyl benzoyl acetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
3-phenyl propyl isobutyrateFL/FR
1-isopropyl-2-methyl butyl 2-butenoate 
meta-tolualdehydeFL/FR
para-tolualdehydeFL/FR
 tolualdehydes (mixed o,m,p)FL/FR
melon
 watermelon ketoneFR
mossy
 veramoss (IFF)FR
musk
 musk dec-7(8)-enoneFR
naphthyl
beta-naphthyl ethyl etherFL/FR
oily
 glyceryl tripropanoate 
phenolic
 methyl benzoateFL/FR
powdery
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
spicy
 cinnamyl propionateFL/FR
isoeugenyl acetateFL/FR
alpha-methyl cinnamaldehydeFL/FR
(E)-propyl 2-furan acrylateFL/FR
sulfurous
 grapefruit menthaneFL/FR
terpenic
 frankincense oilFL/FR
tobacco
 honey absoluteFL/FR
tonka
 tonka bean absoluteFR
vanilla
 vanilla specialtyFR
 vanillyl acetateFL/FR
waxy
 ethyl laurateFL/FR
woody
 cedarwood oil texas fractionsFR
 cyperus root oil (cyperus rotundus)FR
 guaiacwood oilFL/FR
 patchouli ethanoneFR
 patchouli oilFL/FR
 santallFR
 woody acetateFR
 
For Flavor
 
No flavor group found for these
para-anisyl propionateFL/FR
 ethyl 2-phenyl-3-furoateFL
 ethyl linalyl etherFL/FR
dextro-linaloolFL/FR
 methyl furfuracrylateFL
4-methyl-2-(2-methyl propyl)-1,3-oxathiane 
 octyl phenyl acetateFL/FR
1-isopropyl-2-methyl butyl 2-butenoate 
 terpinyl butyrateFL/FR
animal
 civet absoluteFL/FR
para-cresyl caprylateFL/FR
 indoleFL/FR
anisic
para-acetanisoleFL/FR
para-anisyl phenyl acetateFL/FR
balsamic
siam benzoin resinoidFL/FR
 benzyl benzoateFL/FR
 benzyl salicylateFL/FR
isobutyl cinnamateFL/FR
 peru balsam oilFL/FR
berry
 heliotropyl acetoneFL/FR
 raspberry ketone methyl etherFL/FR
citrus
laevo-linaloolFL/FR
 linaloolFL/FR
cooling
isobutyl salicylateFL/FR
creamy
 acetoinFL/FR
earthy
alpha-amyl cinnamyl acetateFL/FR
floral
isoamyl phenyl acetateFL/FR
 bois de rose oil brazilFL/FR
 cinnamyl propionateFL/FR
 dihydrolinaloolFL/FR
 linalyl anthranilateFL/FR
 ocean propanalFL/FR
 phenethyl alcoholFL/FR
 phytolFL/FR
 tetrahydrolinaloolFL/FR
fruity
 acetoin acetateFL/FR
bitter almond oilFL/FR
isoamyl benzoateFL/FR
para-anisyl acetateFL/FR
para-anisyl alcoholFL/FR
 benzaldehyde glycrol acetalFL/FR
 benzyl acetateFL/FR
 benzyl acetoneFL/FR
 benzyl alcoholFL/FR
 benzyl isovalerateFL/FR
 boronia absoluteFL/FR
 cherry oxyacetateFL/FR
 cherry propanolFL/FR
 ethyl benzoyl acetateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
3-phenyl propyl isobutyrateFL/FR
(E)-propyl 2-furan acrylateFL/FR
meta-tolualdehydeFL/FR
 tolualdehydes (mixed o,m,p)FL/FR
green
isoamyl salicylateFL/FR
 cinnamyl alcoholFL/FR
 linalool oxideFL/FR
 nerolidolFL/FR
 papaya isobutyrateFL/FR
herbal
3,6-dimethyl-3-octanolFL/FR
honey
 honey absoluteFL/FR
medicinal
 dimethyl benzyl carbinolFL/FR
oily
 glyceryl tripropanoate 
orris
 costus root oilFL
phenolic
 methyl benzoateFL/FR
powdery
beta-naphthyl ethyl etherFL/FR
 powdery ketoneFL
soapy
 dodecanal (aldehyde C-12 lauric)FL/FR
spicy
 benzyl cinnamateFL/FR
isoeugenyl acetateFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
3-phenyl propyl alcoholFL/FR
para-tolualdehydeFL/FR
sulfurous
 grapefruit menthaneFL/FR
tropical
alpha-amyl cinnamaldehydeFL/FR
 propyl propionateFL/FR
vanilla
 vanillyl acetateFL/FR
waxy
 ethyl laurateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
woody
 amyris wood oilFL/FR
 frankincense oilFL/FR
 guaiacwood oilFL/FR
 patchouli oilFL/FR
 
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Potential Uses:
 acacia cassie farnesianaFR
 amberFR
 ambrosia 
 bananaFR
 carawayFL/FR
 carnation dianthus oeilletFR
 cherryFR
 clover trefle le'trefle incarnatFR
 eglantine sweet briarFR
 exotic 
 fern fougereFR
 fixer 
 floralFR
 foliage 
 geraniumFR
 incenseFR
 jasminFR
 lily tiger lily 
 lotusFR
 nutFL
 orange blossomFR
 orchidFR
 pineappleFR
 plumFR
 pruneFR
 roseFR
 sweet peaFR
 tropicalFL
 tuberoseFR
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Occurrence (nature, food, other): note
 banana fruit
Search Trop  Picture
 cassie absolute @ 0.04%
Data  GC  Search Trop  Picture
 cherry
Search  PMC Picture
 cider
Search  PMC Picture
 cocoa
Search Trop  Picture
 papaya fruit
Search Trop  Picture
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Synonyms:
 benzoic acid 2-methyl propyl ester
 benzoic acid isobutyl ester
 benzoic acid, 2-methylpropyl ester
 benzoic acid, isobutyl ester
isobutyl benzenecarboxylate
isobutyl benzoate natural
iso-butyl-benzoate
2-methyl propyl benzoate
2-methylpropyl benzoate
2-methylpropyl-benzoate
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