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isoamyl isovalerate

Chemical Structure

General Material Information

Preferred name isoamyl isovalerate
Trivial Name Isoamyl isovalerate
Short Description isopentyl isovalerate
Formula C10 H20 O2
CAS Number 659-70-1
FEMA Number 2085
FDA UNII 16M1VA1FJY
Nikkaji Number J2.103B
Beilstein Number 1753884
MDL MFCD00048369
COE Number 458
xLogP3-AA 3.10 (est)
NMR Predictor External link
JECFA Food Flavoring 50 isoamyl isovalerate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 659-70-1 ; ISOAMYL ISOVALERATE
Synonyms
  • amyl (iso amyl) iso valerate
  • iso amyl 3-methyl butanoate
  • iso amyl 3-methyl butyrate
  • iso amyl 3-methylbutanoate
  • iso amyl 3-methylbutyrate
  • iso amyl iso valerate
  • iso amyl isopentanoate
  • nat.iso amyl isovalerate
  • iso amyl isovalerate (3-methylbutyl 3-methylbutyrate)
  • iso amyl isovalerate (natural)
  • iso amyl isovalerate FCC
  • iso amyl isovalerate FCC natural
  • iso amyl isovalerate natural
  • iso amyl isovalerate, natural
  • iso amyl isovalerianate
  • apple oil (so called)
  • butanoic acid, 3-methyl-, 3-methylbutyl ester
  • 3-methyl butanoic acid 3-methyl butyl ester
  • 3-methyl butyl 3-methyl butanoate
  • 3-methyl butyl 3-methyl butyrate
  • 3-methyl butyl isovalerate
  • 3-methylbutanoic acid 3-methylbutyl ester
  • 3-methylbutyl 3-methylbutanoate
  • 3-methylbutyl 3-methylbutyrate
  • 3-methylbutyl isovalerate
  • 3-methylbutyl3-methylbutanoate
  • iso pentyl 3-methyl butanoate
  • iso pentyl 3-methyl butyrate
  • iso pentyl 3-methylbutanoate
  • iso pentyl 3-methylbutyrate
  • iso pentyl alcohol isovalerate
  • iso pentyl alcohol, isovalerate
  • iso pentyl isopentanoate
  • iso pentyl isovalerate
  • iso valeric acid isopentyl ester
  • 3-methylbutyl 3-methylbutanoate
  • Isovaleric acid, isopentyl ester
  • Isopentyl alcohol, isovalerate
  • iso-Amyl isovalerate
  • Isopentyl isovalerate
  • 3-Methylbutyl 3-methylbutyrate
  • Isopentyl 3-methylbutyrate
  • Solusterol
  • Isopentyl 3-methylbutanoate
  • 3-Methylbutyl isovalerate
  • Isoamyl 3-methylbutyrate
  • Isoamyl 3-methylbutanoate
  • NSC 6565

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
CHEMBL:View
KEGG (GenomeNet):C12289
HMDB (The Human Metabolome Database):HMDB30029
FooDB:FDB001327
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 172.26780700684
Specific gravity @ 25 °C
Pounds per Gallon 7.081 to 7.131
Refractive Index 1.411 to 1.414 @ 20 °C
Boiling Point 190 to 191°C @ 760 mm Hg
Acid Value 2 max KOH/g
Vapor Pressure 0.886 mmHg @ 25 °C
Vapor Density 5.9
Flash Point TCC Value 66.67 °C TCC
logP (o/w) 3.53 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
alcohol Yes
fixed oils Yes
paraffin oil Yes
water, 44.59 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, green, ripe, apple, jammy, tropical, estery
Odor strength medium
Substantivity < 3 hour(s) at 100.00 %
Luebke, William tgsc, (1986) At 100.00 %. sweet fruity green ripe apple jammy tropical
Mosciano, Gerard P&F 24, No. 4, 27, (1999) At 1.00 % in ethyl alcohol. Sweet fruity, green apple and estry
Flavor Type: Green
green, fruity, apple
Mosciano, Gerard P&F 24, No. 4, 27, (1999) At 1.00 ppm. Green, fruity apple
Useful in: brown nuts, fruity red, fruity yellow, fruity tropical, fruity others, sweet others, alcoholics. Sweet, fruity, green, soapy
General comment Fruity, green note, ethereal

Occurrences

Safety Information

Safety information

Preferred SDS: View
European 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.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Flammable liquids (Category 4), H227
Skin irritation (Category 2), H315
Eye irritation (Category 2A), H319
Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H227 - Combustible liquid
H315 - Causes skin irritation
H319 - Causes serious eye irritation
H335 - May cause respiratory irritation
Precautionary statement(s)
P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P261 - Avoid breathing dust/fume/gas/mist/vapours/spray.
P264 - Wash skin thouroughly after handling.
P271 - Use only outdoors or in a well-ventilated area.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P304 + P340 - IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P312 - Call a POISON CENTER or doctor/physician if you feel unwell.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P337 + P313 - IF eye irritation persists: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction.
P403 + P233 - Store in a well-ventilated place. Keep container tightly closed.
P403 + P235 - Store in a well-ventilated place. Keep cool.
P405 - Store locked up.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rabbit LD50 13956 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Dermal Toxicity:
skin-rabbit LD50 5000 mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for isoamyl isovalerate usage levels up to:
8.0000 % in the fragrance concentrate.
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: -41.00000
beverages(nonalcoholic): -8.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -390.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -14.00000
fruit ices: -14.00000
gelatins / puddings: 1.0000061.00000
granulated sugar: --
gravies: --
hard candy: -33.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: -10.00000
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

EPI System: View
Chemical Carcinogenesis Research Information System:Search
EPA Substance Registry Services (TSCA):659-70-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12613
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3082
WGK Germany:2
3-methylbutyl 3-methylbutanoate
Chemidplus:0000659701
RTECS:NY1508000 for cas# 659-70-1