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propyl isovalerate

Chemical Structure

General Material Information

Preferred name propyl isovalerate
Trivial Name Propyl isovalerate
Short Description isovaleric acid, propyl ester
Formula C8 H16 O2
CAS Number 557-00-6
FEMA Number 2960
Flavis Number 9.448
ECHA Number 209-148-2
FDA UNII 802KM69CKR
Nikkaji Number J429D
Beilstein Number 1747146
MDL MFCD00048695
COE Number 443
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 197 propyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 557-00-6 ; PROPYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, propyl ester
  • 3-methyl butanoic acid propyl ester
  • 3-methylbutanoic acid propyl ester
  • propyl 3-methyl butanoate
  • propyl 3-methyl butyrate
  • propyl 3-methylbutanoate
  • propyl 3-methylbutyrate
  • propyl iso valerate
  • propyl isopentanoate
  • N- propyl isovalerate
  • nat. propyl isovalerate
  • propyl isovalerate natural
  • N- propyl isovalerate natural
  • propyl isovalerianate
  • propyl-iso-valerate
  • iso valeric acid propyl ester
  • iso valeric acid, propyl ester
  • Isovaleric acid, propyl ester

US / EU / FDA / JECFA / FEMA / Scholar / Patents

Google Scholar Start search
Google Books Start search
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Perfumer & Flavorists Start search
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PubMeb Start search
NCBI Start search

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB32047
FooDB:FDB008751
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 144.21391296387
Boiling Point 156 to 157°C @ 760 mm Hg
Boiling Point 78 to 79°C @ 50 mm Hg
Vapor Pressure 2.906 mmHg @ 25 °C
Vapor Density 4.9
Flash Point TCC Value 32.22 °C TCC
logP (o/w) 2.667 est
Solubility
alcohol Yes
water, 356.7 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
bitter, sweet, apple, fruity
General comment At 100.00 %. bitter sweet apple fruity

Occurrences

Potential Uses

Applications
Odor purposes Apple, Apricot, Banana, Currant, Gooseberry, Peach, Pineapple
Flavoring purposes Jackfruit

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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.
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:
oral-rabbit LD50 8220 mg/kg
(Munch,1972)

oral-rabbit LD50 8222 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for propyl isovalerate usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.70 (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
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -20.00000
beverages(nonalcoholic): -5.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -16.00000
fruit ices: -16.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -17.00000
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 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11176
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
propyl 3-methylbutanoate
Chemidplus:0000557006