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isobutyl salicylate

Chemical Structure

General Material Information

Preferred name isobutyl salicylate
Trivial Name Isobutyl salicylate
Short Description salicylic acid, isobutyl ester
Formula C11 H14 O3
CAS Number 87-19-4
FEMA Number 2213
ECHA Number 201-729-9
FDA UNII S122C080GX
Nikkaji Number J36.460F
Beilstein Number 2615955
MDL MFCD00020035
COE Number 434
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 902 isobutyl salicylate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 87-19-4 ; ISOBUTYL SALICYLATE
Synonyms
  • benzoic acid, 2-hydroxy-, 2-methylpropyl ester
  • 2-iso butoxycarbonyl phenol
  • 2-iso butoxycarbonylphenol
  • iso butyl 2-hydroxybenzoate
  • iso butyl o-hydroxybenzoate
  • iso butyl ortho-hydroxybenzoate
  • iso butyl salicylate FCC
  • iso butylsalicylate
  • 2-hydroxybenzoic acid 2-methyl propyl ester
  • 2-hydroxybenzoic acid 2-methylpropyl ester
  • 2-hydroxybenzoic acid isobutyl ester
  • 2-methyl propyl 2-hydroxybenzoate
  • 2-methyl propyl o-hydroxybenzoate
  • 2-methyl propyl ortho-hydroxybenzoate
  • 2-methyl-1-propyl salicylate
  • 2-methylpropyl 2-hydroxybenzoate
  • 2-methylpropyl o-hydroxybenzoate
  • salicylic acid isobutyl ester
  • salicylic acid, isobutyl ester
  • 2-methylpropyl 2-hydroxybenzoate
  • Isobutyl o-hydroxybenzoate
  • 2-Isobutoxycarbonylphenol
  • NSC 62140
  • Isobutyl 2-hydroxybenzoate

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB36432
FooDB:FDB015319
Export Tariff Code:2918.23.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 194.23017883301
Specific gravity @ 25 °C
Pounds per Gallon 8.621 to 8.87
Refractive Index 1.508 to 1.51 @ 20 °C
Acid Value 1 max KOH/g
Vapor Pressure 0.006 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 4
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
fixed oils Yes
water, 67.83 mg/L @ 25 °C (est) Yes
glycerin No
Stability
non-discoloring in most media Unspecified

Organoleptic Properties

Odor Type: Floral
clover, herbal, orchid, floral, sweet, spicy, cooling, wintergreen
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 48 hour(s) at 100.00 %
Luebke, William tgsc, (1989) At 10.00 % in dipropylene glycol. clover herbal orchid floral
Mosciano, Gerard P&F 17, No. 4, 33, (1992) Sweet, spice, cooling, with a wintergreen nuance
Flavor Type: Cooling
sweet, cooling, spicy, fruity
Mosciano, Gerard P&F 17, No. 4, 33, (1992) At 3.00 ppm. Sweet, cooling, spicy with fruity nuances
General comment Sweet cooling spicy fruity

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
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)
Acute toxicity, Oral (Category 4), H302
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H302 - Harmful if swallowed
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P270 - Do not eat, drink or smoke when using this product.
P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P330 - Rinse mouth.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Human Experience:
10 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 1560 mg/kg
(Moreno, 1973aa)

oral-mouse LD50 5100 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 813, 1975.

oral-mouse LD50 5100 mg/kg
Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.

oral-rat LD50 1560 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 813, 1975.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 813, 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
maximum skin levels for fine fragrances:
0.8100 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2002)
Recommendation for isobutyl salicylate usage levels up to:
2.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics:
0.1680 %
Dermal Systemic Exposure in Cosmetic Products:
0.0043 mg/kg/day (IFRA, 2002)
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.97 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 6.00 (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: -5.00000
beverages(nonalcoholic): -3.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.80000
fruit ices: -1.80000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -2.60000
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23
View page or View pdf

Flavouring Group Evaluation 52 (FGE.52): Consideration of hydroxy- and alkoxy-substituted benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters evaluated by EFSA in FGE.20 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):87-19-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6873
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-methylpropyl 2-hydroxybenzoate
Chemidplus:0000087194
RTECS:VO4320000 for cas# 87-19-4