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butyl isovalerate

Chemical Structure

General Material Information

Preferred name butyl isovalerate
Trivial Name Butyl isovalerate
Short Description isovaleric acid, butyl ester
Formula C9 H18 O2
CAS Number 109-19-3
FEMA Number 2218
Flavis Number 9.449
ECHA Number 203-654-7
FDA UNII 4UX6V9QM2J
Nikkaji Number J1.502D
Beilstein Number 1752803
MDL MFCD00048775
COE Number 444
xLogP3-AA 2.60 (est)
NMR Predictor External link
JECFA Food Flavoring 198 butyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 109-19-3 ; BUTYL ISOVALERATE
Synonyms
  • butanoic acid, 3-methyl-, butyl ester
  • butyl 3-methyl butanoate
  • butyl 3-methyl butyrate
  • butyl 3-methylbutanoate
  • N- butyl 3-methylbutanoate
  • butyl 3-methylbutyrate
  • butyl iso valerate
  • N- butyl iso valerate
  • butyl isopentanoate
  • N- butyl isopentanoate
  • 1-butyl isovalerate
  • N- butyl isovalerate
  • nat. butyl isovalerate
  • butyl isovalerate EEC natural
  • butyl isovalerate FCC
  • N- butyl isovalerate FCC
  • butyl isovalerate natural
  • N- butyl isovalerate natural
  • butyl isovalerianate
  • butyl-iso-valerate FCC
  • butylisovalerate
  • butyric acid, 3-methyl-, butyl ester
  • 3-methyl butanoic acid butyl ester
  • 3-methylbutanoic acid butyl ester
  • iso valeric acid butyl ester
  • iso valeric acid, butyl ester
  • Isovaleric acid, butyl ester
  • n-Butyl isovalerate
  • 3-Methylbutyric acid butyl ester
  • n-Butyl 3-methylbutyrate
  • NSC 6187
  • 3-Methylbutanoic acid butyl ester

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

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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
HMDB (The Human Metabolome Database):HMDB32042
FooDB:FDB008746
Export Tariff Code:2915.60.5000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 158.24085998535
Specific gravity @ 25 °C
Pounds per Gallon 7.123 to 7.148
Refractive Index 1.407 to 1.411 @ 20 °C
Boiling Point 174 to 175°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 1.09 mmHg @ 25 °C
Vapor Density 5.4
Flash Point TCC Value 55.56 °C TCC
logP (o/w) 3.177 est
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 117.8 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
apple, pear, fruity, sweet, pineapple, green, peach, pungent
Odor strength medium
Substantivity 28 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 100.00 %. apple pear fruit sweet pineapple green peach
Mosciano, Gerard P&F 24, No. 2, 49, (1999) Fruity, sweet, pineapple, pungent, green, apple and peach nuances
Flavor Type: Fruity
fruity, sweet, ripe, pineapple, green, peach
Mosciano, Gerard P&F 24, No. 2, 49, (1999) At 10.00 ppm. Fruity, sweet, ripe pineapple, green with peach nuances

Occurrences

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 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, 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.
Human Experience:
1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno,1978b)

oral-rabbit LD50 8230 mg/kg
(Munch,1972)

oral-rabbit LD50 8230 mg/kg
CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: DYSPNEA SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 18, Pg. 659, 1980.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 18, Pg. 659, 1980.

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 butyl isovalerate usage levels up to:
3.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 80.00 (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: -15.00000
beverages(nonalcoholic): -4.60000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -12.00000
fruit ices: -12.00000
gelatins / puddings: -50.00000
granulated sugar: --
gravies: --
hard candy: -13.00000
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):109-19-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7981
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:2
butyl 3-methylbutanoate
Chemidplus:0000109193
RTECS:NY1502000 for cas# 109-19-3