2-phenyl propyl isobutyrate
2-phenylpropyl isobutyrate

Sponsors

Name: 2-phenylpropyl 2-methylpropanoate
CAS Number: 65813-53-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 265-931-9
FDA UNII: 3H4JM1983E
Nikkaji Web: J149.942D
MDL: MFCD00008915
CoE Number: 2087
XlogP3-AA: 3.40 (est)
Molecular Weight: 206.28486000
Formula: C13 H18 O2
NMR Predictor: Predict (works with chrome or firefox)
Name: [(2R)-2-phenylpropyl] 2-methylpropanoate
CAS Number: 65813-53-8 (R)Picture of molecule3D/inchi
XlogP3-AA: 3.40 (est)
Molecular Weight: 206.28486000
Formula: C13 H18 O2
NMR Predictor: Predict (works with chrome or firefox)
Name: [(2S)-2-phenylpropyl] 2-methylpropanoate
CAS Number: 65813-53-8 (S)Picture of molecule3D/inchi
XlogP3-AA: 3.40 (est)
Molecular Weight: 206.28486000
Formula: C13 H18 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1470 2-phenylpropyl isobutyrate
Flavis Number: 09.485 (Old)
DG SANTE Food Flavourings: 09.485 2-phenylpropyl isobutyrate
FEMA Number: 2892 2-phenylpropyl isobutyrate
FDA Mainterm: 2-PHENYLPROPYL ISOBUTYRATE
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.
 
Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.97300 25.00 °C.
Refractive Index: 1.48600 @ 20.00 °C.
Boiling Point: 270.00 to 271.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.006000 mm/Hg @ 25.00 °C. (est)
Flash Point: > 230.00 °F. TCC ( > 110.00 °C. )
logP (o/w): 3.515 (est)
Soluble in:
 alcohol
 water, 19.04 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: floral
Odor Strength: medium
 fruity floral mango pineapple papaya mango tropical
Odor Description:
at 100.00 %.
fruity floral mango pineapple
Luebke, William tgsc, (1993)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
2-Phenylpropyl isobutyrate
BOC Sciences
For experimental / research use only.
2-Phenylpropyl Isobutyrate
Parchem
2-phenyl propyl isobutyrate
Penta International
2-PHENYLPROPYL ISOBUTYRATE, Kosher
PerfumersWorld
Tropicoeur Rhodia
Odor: fruity papaya mango tropical fruit pineapple
Perfumery Laboratory
HYDROTROPIL ISOBUTIRATE (HYDROTROPYL ISOBUTYRATE)
Odor: Sweet, smooth, fruity-floral fragrance with hints of mango, papaya, pineapple
Sigma-Aldrich
2-Phenylpropyl isobutyrate, ≥97%, FG
Odor: floral; fruity
Certified Food Grade Products
 
Safety Information:
Preferred SDS: View
European information :
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.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 2-phenyl propyl isobutyrate usage levels up to:
  4.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.60 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.05 (μg/capita/day)
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
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -20.00000
fruit ices: -20.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -20.00000
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: --
 
Safety References:
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):
Flavouring Group Evaluation 55 (FGE.55): Consideration of phenyl-substituted aliphatic alcohols and related aldehydes and esters evaluated by JECFA (63rd meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf
EPI System: View
Env. Mutagen Info. Center: Search
EPA Substance Registry Services (TSCA): 65813-53-8
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 576240
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 2-phenylpropyl 2-methylpropanoate
Chemidplus: 0065813538
 [(2R)-2-phenylpropyl] 2-methylpropanoate
 [(2S)-2-phenylpropyl] 2-methylpropanoate
 
References:
 2-phenylpropyl 2-methylpropanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 65813-53-8
Pubchem (cid): 576240
Pubchem (sid): 135267705
Pherobase: View
 [(2R)-2-phenylpropyl] 2-methylpropanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 65813-53-8
Pubchem (cid): 6951520
Pubchem (sid): 43559438
 [(2S)-2-phenylpropyl] 2-methylpropanoate
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 65813-53-8
Pubchem (cid): 6951519
Pubchem (sid): 43559437
 
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
HMDB (The Human Metabolome Database): HMDB34470
FooDB: FDB012880
Export Tariff Code: 2915.60.0000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
 
Potential Blenders and core components note
For Odor
No odor group found for these
curcuma amada roxb. rhizome oil
CS
(E+Z)-4,8-
dimethyl-3,7-nonadien-2-one
FL/FR
aldehydic
aldehydic
3-
methyl-4-hexyl oxybutyraldehyde
FR
balsamic
benzyl cinnamate
FL/FR
cinnamyl formate
FL/FR
citrus
(R)-
citronellyl nitrile
FR
citronitrile (Symrise)
FR
2-
heptanol
FL/FR
fatty
butyl undecylenate
FL/FR
4-
ethyl octanoic acid
FL/FR
fermented
methyl decanoate
FL/FR
floral
acetal 318
FR
iso
amyl angelate
FL/FR
alpha-
amyl cinnamaldehyde
FL/FR
benzyl acetate
FL/FR
benzyl acetoacetate
FL/FR
benzyl formate
FL/FR
benzyl isobutyrate
FL/FR
blue lagoon fragrance
FR
(S)-
citronellyl acetate
FL/FR
citronellyl butyrate
FL/FR
citronellyl hexanoate
FL/FR
citronellyl propionate
FL/FR
(E)-
citronellyl tiglate
FL/FR
3-
cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
FR
cymbopogon validus leaf oil
FR
dihydrojasmone
FL/FR
dimethyl benzyl carbinyl acetate
FL/FR
3,6-
dimethyl-3-octyl acetate
FR
ethyl anthranilate
FL/FR
ethyl ethyl anthranilate
FL/FR
eucalyptus macarthurii oil
FR
geraniol
FL/FR
geranyl isobutyrate
FL/FR
hibiscus fragrance
FR
ionone mixed isomers
FL/FR
jasmin cyclopentanone
FR
iso
jasmone
FL/FR
linalyl butyrate
FL/FR
magnolia specialty
FR
menthadienyl formate
FR
ortho-
methoxybenzyl ethyl ether
FR
methoxymelonal
FL/FR
1-(2-
methyl allyl oxy)-3-methoxy-3-methyl-1-butane
FR
para-
methyl benzyl acetate
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
methyl ionyl acetate
FL/FR
(±)-3-
methyl-gamma-decalactone
FL/FR
pink
nelumbo nucifera flower absolute
FR
white
nelumbo nucifera flower absolute
FR
white
nelumbo nucifera flower concrete
FR
3-
nonanon-1-yl acetate
FL/FR
orris rhizome concrete butter (iris pallida)
FL/FR
osmanthus absolute replacer
FR
osmanthus concrete
FL/FR
petitgrain lemon oil
FL/FR
petitgrain mandarin oil
FL/FR
phenethyl isobutyrate
FL/FR
phenethyl isovalerate
FL/FR
1-
phenyl propyl butyrate
FL/FR
4-
phenyl-3-buten-2-ol
FL/FR
iso
propyl benzoate
FL/FR
rhodinyl butyrate
FL/FR
rose undecene
FR
souroubea specialty
FR
star fruit oil cuba
FL/FR
styralyl propionate
FL/FR
terpinyl valerate
FL/FR
tetrahydroionyl acetate
FR
fruity
allyl benzoate
FR
iso
amyl isovalerate
FL/FR
apricot essence
FL/FR
benzaldehyde / methyl anthranilate schiff's base
FR
benzyl propionate
FL/FR
benzyl valerate
FL/FR
berry hexanoate
FR
butyl 2-naphthyl ether
FL/FR
iso
butyl anthranilate
FL/FR
iso
butyl furyl propionate
FL/FR
citronellyl isobutyrate
FL/FR
cyclohexyl butyrate
FL/FR
beta-
damascone
FL/FR
(Z)-beta-
damascone
FL/FR
(E)-beta-
damascone
FL/FR
(R)-gamma-
dodecalactone
FL/FR
eriocephalus punctulatus flower oil
FR
ethyl 2-methyl butyrate
FL/FR
ethyl levulinate
FL/FR
ginsene
FR
heptyl isobutyrate
FL/FR
linalool oxide acetates
FL/FR
3-
mercaptohexyl acetate
FL/FR
methyl (Z)-3-hexenoate
FL/FR
methyl bicycloheptenyl methyloxirane carboxylate
FR
methyl isobutyrate
FL/FR
(E)-7-
methyl-3-octen-2-one
FL/FR
myrascone
FR
2-
nonanone propylene glycol acetal
FL/FR
alpha-
ocimene
FL/FR
peach nitrile
FR
plum damascone (high alpha)
FR
rhubarb pyran
FR
sambucus canadensis fruit absolute
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
(R)-
styralyl acetate
FL/FR
4-(para-
tolyl)-2-butanone
FL/FR
tropical ionone
FL/FR
cis-
woody acetate
FR
green
iso
amyl 3-(2-furan) propionate
FL/FR
evodia rutaecarpa fruit oil
FL/FR
galbascone (IFF)
FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
hexoxyacetaldehyde dimethyl acetal
FR
magnolia flower oil CO2 extract
FL/FR
methyl (E)-3-hexenoate
FL/FR
1-[(3aS,7aR)-3a,4,7,7a-
tetrahydro-1H-inden-6-yl]ethanone
FR
herbal
6-
acetoxydihydrotheaspirane
FL/FR
chamomile isobutyrate
FR
chamomile propionate
FR
chamomile valerate
FR
clary propyl acetate
FR
geranium cyclohexane
FR
methyl cyclogeranate (Firmenich)
FR
tagete oil madagascar
FL/FR
terpineols (unspec.) (mixed isomers)
FL/FR
medicinal
ortho-
cresyl acetate
FL/FR
powdery
alpha-
methyl ionone
FL/FR
(E)-alpha-
methyl ionone (74-80%)
FL/FR
spicy
para-
anisyl formate
FL/FR
honey extract
CS
spicy acetoacetate
FL/FR
sulfurous
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
tropical
triflaige A
FR
waxy
dihydrocitronellyl acetate
FL/FR
(E)-
methyl geranate
FL/FR
phytyl acetate
FL/FR
woody
2-
decalinyl acetate
FR
homalomena rubescens root oil
FR
melozol acetate
FR
rhubarb oxirane
FR
(Z)-
woody amylene
FR
For Flavor
No flavor group found for these
6-
acetoxydihydrotheaspirane
FL/FR
1-
acetyl cyclohexyl acetate
FL
amyl angelate
FL
iso
amyl angelate
FL/FR
benzyl valerate
FL/FR
butyl 2-naphthyl ether
FL/FR
2-
butyl thiophene
FL
ortho-
cresyl acetate
FL/FR
cyclohexyl butyrate
FL/FR
2,4-
difurfuryl furan
FL
dihydrocitronellyl acetate
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
(E+Z)-4,8-
dimethyl-3,7-nonadien-2-one
FL/FR
2,6-
dipropyl-5,6-dihydro-2H-thiopyran-3-carboxaldehyde
FL
(R)-gamma-
dodecalactone
FL/FR
ethyl 3-hydroxyoctanoate
FL
ethyl ethyl anthranilate
FL/FR
evodia rutaecarpa fruit oil
FL/FR
4-
hydroxyphenethyl alcohol
FL
ionone mixed isomers
FL/FR
linalool oxide acetates
FL/FR
magnolia flower oil CO2 extract
FL/FR
methyl benzyl acetate (mixed ortho-,meta-,para-)
FL/FR
(E)-
methyl geranate
FL/FR
(±)-3-
methyl-gamma-decalactone
FL/FR
2-
nonanone propylene glycol acetal
FL/FR
alpha-
ocimene
FL/FR
1-
phenyl propyl butyrate
FL/FR
phytyl acetate
FL/FR
iso
propyl benzoate
FL/FR
(R)-
styralyl acetate
FL/FR
terpineols (unspec.) (mixed isomers)
FL/FR
vitispirane
FL
iso
amyl 3-(2-furan) propionate
FL/FR
benzyl acetoacetate
FL/FR
iso
butyl furyl propionate
FL/FR
beta-
damascone
FL/FR
berry
berry
heptyl isobutyrate
FL/FR
burnt
ethyl 2-furoate
FL
citrus
petitgrain lemon oil
FL/FR
petitgrain mandarin oil
FL/FR
styralyl propionate
FL/FR
ethereal
methyl isobutyrate
FL/FR
fatty
4-
ethyl octanoic acid
FL/FR
methyl decanoate
FL/FR
(E)-7-
methyl-3-octen-2-one
FL/FR
floral
(S)-
citronellyl acetate
FL/FR
citronellyl hexanoate
FL/FR
citronellyl propionate
FL/FR
dihydrojasmone
FL/FR
dimethyl benzyl carbinyl acetate
FL/FR
geraniol
FL/FR
geranyl isobutyrate
FL/FR
linalyl butyrate
FL/FR
2-
methyl butyl 3-methyl butenoate
FL
(E)-alpha-
methyl ionone (74-80%)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
orris rhizome concrete butter (iris pallida)
FL/FR
rhodinyl butyrate
FL/FR
tropical ionone
FL/FR
fruity
apricot essence
FL/FR
benzyl acetate
FL/FR
benzyl formate
FL/FR
benzyl isobutyrate
FL/FR
benzyl propionate
FL/FR
iso
butyl anthranilate
FL/FR
citronellyl butyrate
FL/FR
citronellyl isobutyrate
FL/FR
(Z)-beta-
damascone
FL/FR
(E)-beta-
damascone
FL/FR
ethyl 2-methyl butyrate
FL/FR
ethyl anthranilate
FL/FR
ethyl levulinate
FL/FR
2-
heptanol
FL/FR
2-
hexyl-4-acetoxytetrahydrofuran
FL
methoxymelonal
FL/FR
methyl (Z)-3-hexenoate
FL/FR
methyl 4-phenyl butyrate
FL
para-
methyl benzyl acetate
FL/FR
alpha-
methyl ionone
FL/FR
3-
nonanon-1-yl acetate
FL/FR
osmanthus concrete
FL/FR
phenethyl isovalerate
FL/FR
2-
phenyl-4-pentenal
FL
sambucus canadensis fruit absolute
FL/FR
star fruit oil cuba
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
tagete oil madagascar
FL/FR
terpinyl valerate
FL/FR
4-(para-
tolyl)-2-butanone
FL/FR
green
iso
amyl isovalerate
FL/FR
(E)-
citronellyl tiglate
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
iso
jasmone
FL/FR
methyl (E)-3-hexenoate
FL/FR
honey
phenethyl isobutyrate
FL/FR
spicy
para-
anisyl formate
FL/FR
benzyl cinnamate
FL/FR
cinnamyl formate
FL/FR
spicy acetoacetate
FL/FR
sulfurous
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
tropical
alpha-
amyl cinnamaldehyde
FL/FR
3-
mercaptohexyl acetate
FL/FR
waxy
butyl undecylenate
FL/FR
4-
phenyl-3-buten-2-ol
FL/FR
woody
methyl ionyl acetate
FL/FR
 
Potential Uses:
 apricotFR
 floralFR
 hovenia 
 peachFR
 plumFR
 
Occurrence (nature, food, other): note
 found in nature
 
Synonyms:
 hydratropyl 2-methyl propanoate
 hydratropyl isobutyrate
beta-methyl phenethyl isobutyrate
beta-methyl phenyl ethyl isobutyrate
2-methyl propanoic acid 2-phenyl propyl ester
2-methyl-2-phenyl ethyl 2-methyl propanoate
2-methyl-2-phenylethyl 2-methylpropanoate
beta-methylphenethyl isobutyrate
2-methylpropanoic acid 2-phenylpropyl ester
2-phenyl propyl 2-methyl propanoate
alpha-phenyl propyl alcohol isobutyric ester
2-phenylpropyl 2-methylpropanoate
2-phenylpropyl isobutyrate
2-phenylpropylisobutyrate
 propanoic acid, 2-methyl-, 2-phenylpropyl ester
 
 
Notes:
Flavouring ingredient
 
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