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octyl isobutyrate

Chemical Structure

General Material Information

Preferred name octyl isobutyrate
Trivial Name Octyl isobutyrate
Short Description isobutyric acid, octyl ester
Formula C12 H24 O2
CAS Number 109-15-9
FEMA Number 2808
Flavis Number 9.473
ECHA Number 203-651-0
FDA UNII T5819VWJ3T
Nikkaji Number J99.606H
MDL MFCD00048933
COE Number 593
NMR Predictor External link
JECFA Food Flavoring 192 octyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 109-15-9 ; OCTYL ISOBUTYRATE
Synonyms
  • acetyl 2-methyl propanoate
  • iso butyric acid octyl ester
  • iso butyric acid, octyl ester
  • caprylyl isobutyrate
  • 2-methyl propanoic acid acetyl ester
  • 2-methyl propanoic acid octyl ester
  • octyl 2-methyl propanoate
  • octyl 2-methylpropanoate
  • octyl iso butyrate
  • N- octyl isobutyrate
  • N octyl isobutyrate
  • octyl isobutyrate FCC
  • 1-octyl isobutyrate natural
  • octyl-iso-butyrate FCC
  • propanoic acid, 2-methyl-, octyl ester
  • propionic acid, 2-methyl-, octyl ester
  • Isobutyric acid, octyl ester
  • n-Octyl isobutyrate
  • ENT 24265
  • n-Octyl 2-methylpropanoate
  • NSC 72024
  • Octyl isobutanoate

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
HMDB (The Human Metabolome Database):HMDB34137
FooDB:FDB012412
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 Yes
Molecular weight 200.32168579102
Specific gravity @ 25 °C
Pounds per Gallon 7.098 to 7.139
Refractive Index 1.42 to 1.425 @ 20 °C
Boiling Point 236 to 238°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.061 mmHg @ 25 °C
Vapor Density 6.8
Flash Point TCC Value 105 °C TCC
logP (o/w) 4.705 est
Solubility
alcohol Yes
dipropylene glycol Yes
water, very slightly Yes
water, 4.064 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Waxy
oily, green, waxy, soapy, clean, fruity, creamy, aldehydic, earthy
Odor strength medium
Substantivity 43 hour(s) at 100.00 %
Luebke, William tgsc, (2009) At 100.00 %. oily green waxy soapy clean fruity creamy
Mosciano, Gerard P&F 15, No. 2, 69, (1990) Waxy, soapy, aldehydic, green, earthy, creamy
Flavor Type: Creamy
creamy, waxy, fruity, earthy, fatty
Mosciano, Gerard P&F 15, No. 2, 69, (1990) At 30.00 ppm. creamy, waxy, fruity, earthy, fatty

Occurrences

Potential Uses

Applications
Odor purposes Aldehydic, Butter, Citrus, Coconut, Cream, Cucumber, Earth, Fern, Fungus, Grape, Green, Hop, Melon, Parsley leaf, Rose, Soapy sandalwood moss
Flavoring purposes Parsley leaf
Other purposes Parsnip
Cosmetic purposes Perfuming agents

Safety Information

Safety information

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.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Levenstein, 1974)

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 893, 1975.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 893, 1975.

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 octyl isobutyrate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 9.40 (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: -3.50000
beverages(nonalcoholic): -2.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -0.50000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.40000
fruit ices: -2.40000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -3.50000
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 Substance Registry Services (TSCA):109-15-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61024
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
octyl 2-methylpropanoate
Chemidplus:0000109159
RTECS:UA2466375 for cas# 109-15-9