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ethyl isovalerate

Chemical Structure

General Material Information

Preferred name ethyl isovalerate
Trivial Name Ethyl isovalerate
Short Description isovaleric acid, ethyl ester
Formula C7 H14 O2
CAS Number 108-64-5
Deleted CAS Number 117442-70-3
FEMA Number 2463
Flavis Number 9.447
ECHA Number 203-602-3
FDA UNII 9ZZ5597636
Nikkaji Number J1.967D
Beilstein Number 1744677
MDL MFCD00009203
COE Number 442
xLogP3-AA 1.70 (est)
NMR Predictor External link
JECFA Food Flavoring 196 ethyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 108-64-5 ; ETHYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, ethyl ester
  • butyric acid, 3-methyl-, ethyl ester
  • ethyl 3-methyl butanoate
  • ethyl 3-methyl butyrate
  • ethyl 3-methylbutanoate
  • ethyl 3-methylbutyrate
  • ethyl beta-methyl butyrate
  • ethyl iso valerate
  • ethyl iso-valerate FCC
  • ethyl isopentanoate
  • nat. ethyl isovalerate
  • ethyl isovalerate (ethyl 3-methylbutyrate)
  • ethyl isovalerate (natural)
  • ethyl isovalerate FCC
  • ethyl isovalerate natural
  • ethyl isovalerate, natural
  • ethyl isovalerianate
  • ethyl-3-methylbutanoat
  • ethylisovalerate
  • 3-methyl butanoic acid ethyl ester
  • 3-methyl butyric acid ethyl ester
  • 3-methylbutanoic acid ethyl ester
  • 3-methylbutyric acid ethyl ester
  • iso valeric acid ethyl ester
  • iso valeric acid ethylester
  • iso valeric acid, ethyl ester
  • Isovaleric acid, ethyl ester
  • 3-Methylbutyric acid ethyl ester
  • Isopentanoic acid ethyl ester
  • 3-Methylbutanoic acid ethyl ester
  • NSC 8869

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

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Literature & References

ethyl 3-methylbutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:108-64-5
Pubchem (cid):7945
Pubchem (sid):134970678
Flavornet:108-64-5
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)

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
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C12290
HMDB (The Human Metabolome Database):HMDB30028
FooDB:FDB001326
YMDB (Yeast Metabolome Database):YMDB01334
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

Suppliers

Advanced Biotech Alfrebro
Ambles Nature et Chimie Astral Extracts
Augustus Oils Aurochemicals
Axxence Aromatic Beijing Lys Chemicals
Bell Flavors & Fragrances Berjé
Charkit Chemical Citrus and Allied Essences
Diffusions Aromatiques Elan Inc.
EMD Millipore Ernesto Ventós
Excellentia International Fleurchem
Frutarom Global Essence
H. Interdonati, Inc. IFF
Indenta Group Indukern F&F
K.L. Koh Enterprise Kingchem Laboratories
Lluch Essence M&U International
Mane Miltitz Aromatics
Moellhausen Naturamole
Pearlchem Corporation Penta International
Prodasynth R C Treatt & Co Ltd
Reincke & Fichtner Robertet
Santa Cruz Biotechnology Sigma-Aldrich
Silverline Chemicals SRS Aromatics
Sunaux International Symrise
Synerzine Taytonn ASCC
TCI AMERICA Tengzhou Xiang Yuan Aroma Chemicals
The John D. Walsh Company The Lermond Company
U. K. Aromatics and Chemicals Ungerer & Company
United International Vigon International
WEN International WholeChem
Advanced Biotech. Inc. Alfrebro LLC/ Archer Daniels Midland Company
Augustus Oils Ltd Axxence Aromatic GmbH
Beijing Lys Chemicals Co, LTD. Berje Inc.
Charkit Chemical Corporation Fleurchem, Inc.
Global Essence Inc. FRUTAROM USA INC,
Indukern, S.A. F&F Ingredients Division Lluch Essence S.L.
M&U International LLC Moellhausen S.P.A.
Penta International Corporation Robertet, Inc.
SRS Aromatics Ltd Symrise AG
Synerzine, Inc. Taytonn ASCC Pte Ltd
The John D. Walsh Company, Inc R C Treatt and Co Ltd
Qingdao Free Trade Zone United International Co Ltd Ernesto Ventós S.A.
WholeChem, LLC

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 130.18698120117
Specific gravity @ 25 °C
Pounds per Gallon 7.173 to 7.206
Specific gravity @ 20 °C
Pounds per Gallon 7.181 to 7.248
Refractive Index 1.395 to 1.399 @ 20 °C
Melting Point -99 to -98°C @ 760 mm Hg
Boiling Point 131 to 133°C @ 760 mm Hg
Boiling Point 59 to 60°C @ 50 mm Hg
Acid Value 2 max KOH/g
Vapor Pressure 7.853 mmHg @ 25 °C
Vapor Density 4.4
Flash Point TCC Value 35 °C TCC
logP (o/w) 2.158 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
paraffin oil Yes
propylene glycol Yes
water, 2000 mg/L @ 20 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, sweet, apple, pineapple, tutti frutti, estery, sharp, green, orange
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity 4 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 10.00 % in dipropylene glycol. fruity sweet apple pineapple tutti frutti
Mosciano, Gerard P&F 23, No. 2, 43, (1998) Sweet, diffusive, estry, fruity, sharp, pineapple, apple, green and orange
Flavor Type: Fruity
sweet, fruity, spicy, metallic, green, pineapple, apple
Mosciano, Gerard P&F 23, No. 2, 43, (1998) At 30.00 ppm. Sweet, fruity, spice, metallic and green with a pineapple and apple Iift
Useful in: brown nuts, fruity red, fruity yellow, fruity tropical, fruity others, alcoholics. Sweet, fruity, green, blueberry, butter, apple
General comment Fruity,sweet, wine note

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly 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 33 - Take precautionary measures against static discharge.
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.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Levenstein, 1976)

oral-rabbit LD50 7030 mg/kg
(Munch, 1972)

oral-rabbit LD50 7031 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

intraperitoneal-rat LD50 1200 mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 743, 1978.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 743, 1978.

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 ethyl isovalerate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 650.00 (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: -27.00000
beverages(nonalcoholic): -4.90000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 80.00000430.00000
condiments / relishes: -1.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.50000
fruit ices: -7.50000
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -29.00000
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

Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):108-64-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7945
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:2
ethyl 3-methylbutanoate
Chemidplus:0000108645
EPA/NOAA CAMEO:hazardous materials
RTECS:NY1504000 for cas# 108-64-5