Articles:
Notes:
Isobutyl phenyl acetate really rounds out the odor. Isol. from fruit aromas. Also present in rum and black tea. Flavouring agent
| Fragrance Demo Formulas | ||
| Name: | 3-methylbutyl 2-hydroxybenzoate | |
| CAS Number: | 87-20-7 |  3D/inchi
|
| Other: | 34377-38-3 | |
| ECHA EINECS - REACH Pre-Reg: | 201-730-4 | |
| FDA UNII: | M25E4ZMR0N | |
| Nikkaji Web: | J4.275G | |
| Beilstein Number: | 2580465 | |
| MDL: | MFCD00020037 | |
| FEMA Number: | 2084 | |
| CoE Number: | 435 | |
| XlogP3: | 4.60 (est) | |
| Molecular Weight: | 208.25712000 | |
| Formula: | C12 H16 O3 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Composition of positional isomers to be identified. | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 903 isoamyl salicylate |
| Flavis Number: | 09.751 (Old) |
| DG SANTE Food Flavourings: | 09.751 isopentyl salicylate |
| FEMA Number: | 2084 isoamyl salicylate |
| FDA Mainterm: | ISOAMYL SALICYLATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
Physical Properties:
| Appearance: | colorless clear oily liquid (est) |
| Assay: | 98.00 to 100.00 % sum of isomers |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 1.04900 to 1.05500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.729 to 8.779 |
| Specific Gravity: | 1.05000 to 1.05600 @ 20.00 °C. |
| Pounds per Gallon - est.: | 8.747 to 8.797 |
| Refractive Index: | 1.50700 to 1.50900 @ 20.00 °C. |
| Boiling Point: | 277.00 to 278.00 °C. @ 760.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.003000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 4.370 |
| Shelf Life: | 24.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Soluble in: | |
| alcohol | |
| fixed oils | |
| kerosene | |
| paraffin oil | |
| water, 145 mg/L @ 25 °C (exp) | |
| Insoluble in: | |
| water | |
| glycerin | |
| propylene glycol | |
| Stability: | |
| antiperspirant | |
| deo stick | |
| detergent perborate | |
| fabric softener | |
| hair spray | |
| hard surface cleaner | |
| liquid detergent | |
| non-discoloring in most media | |
| powder | |
| shampoo | |
| Similar Items: note | |
| allyl salicylate | |
| amyl salicylate | |
| benzyl salicylate | |
| bornyl salicylate | |
| butyl salicylate | |
| isobutyl salicylate | |
| cinnamyl salicylate | |
| ortho-cresyl salicylate | |
| para-cresyl salicylate | |
| cyclohexyl salicylate | |
| decyl salicylate | |
| 2-ethyl hexyl salicylate | |
| ethyl salicylate | |
| heptyl salicylate | |
| (E)-2-hexen-1-yl salicylate | |
| (Z)-3-hexen-1-yl salicylate | |
| hexyl salicylate | |
| menthyl salicylate | |
| homomenthyl salicylate | |
| 2-methyl butyl salicylate | |
| methyl salicylate | |
| octyl salicylate | |
| phenethyl salicylate | |
| 3-phenyl propyl salicylate | |
| phenyl salicylate | |
| prenyl salicylate | |
| propyl salicylate | |
| isopropyl salicylate | |
Organoleptic Properties:
| Odor Type: | floral |
| Odor Strength: | medium |
| Odor Description: at 100.00 %. | floral herbal woody orchid metallic |
| Flavor Type: | green |
| Taste Description: at 20.00 ppm in water. | herbal green berry |
| Substantivity: | 124 hour(s) at 100.00 % |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Safety Information:
| Most important hazard(s): | |
| Xi N - Irritant, Dangerous for the environment. | |
|
R 36/37 - Irritating to eyes and respiratory system. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| Human Experience: | 10 % solution: no irritation or sensitization. |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 4100 mg/kg (Moreno, 1982m) oral-guinea pig LD50 2480 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994. oral-rat LD50 [sex: M,F] > 5000 mg/kg (Givaudan Corporation, 1982) oral-rat LD50 3300 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| maximum skin levels for fine fragrances: | |||
| 2.1900 % 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 isoamyl salicylate usage levels up to: | |||
| 14.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 4.0900 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.1042 mg/kg/day (IFRA, 2002) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 41.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 7.00 (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 ppm | average maximum ppm | ||
| baked goods: | - | 3.00000 | |
| beverages(nonalcoholic): | - | 1.40000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.90000 | |
| fruit ices: | - | 2.90000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.00000 | |
| 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:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of hydroxyl- and alkoxy-substituted benzyl derivatives used as flavor ingredients.View pdf | |
| 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 |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 87-20-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6874 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WISER: | UN 3082 |
| WGK Germany: | 2 |
| 3-methylbutyl 2-hydroxybenzoate | |
| Chemidplus: | 0000087207 |
| RTECS: | VO4375000 for cas# 87-20-7 |
References:
| 3-methylbutyl 2-hydroxybenzoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 87-20-7 |
| Pubchem (cid): | 6874 |
| Pubchem (sid): | 134971433 |
| Pherobase: | View |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2009 |
| (IUPAC): | Atomic Weights of the Elements 2009 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Everything Added to Food in the United States (EAFUS): | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40225 |
| FooDB: | FDB019939 |
| Export Tariff Code: | 2918.23.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| a suma | ||
| aldehydic | FR | |
| almond | FR | |
| alpine bouquet | FR | |
| amber | FR | |
| angel essence | FR | |
| apple blossom | FR | |
| apricot | FR | |
| balsam | FR | |
| banana | FR | |
| berry | FR | |
| blue grass | FR | |
| blue mist | FR | |
| bluebell | FR | |
| bouquet | FR | |
| brut | ||
| camellia | FR | |
| canoe | ||
| carnation | FR | |
| cedar | FR | |
| cherry | FR | |
| cherry blossom | FR | |
| christmas | FR | |
| chrysanthemum | FR | |
| chypre | FR | |
| citrus | FR | |
| clean | ||
| clover | FR | |
| coconut tropical coconut | FR | |
| cologne | FR | |
| country meadow | FR | |
| currant | FR | |
| cyclamen | FR | |
| date | FR | |
| fern | FR | |
| fleurs de rocailles | ||
| floral | FR | |
| fresh and clean | FR | |
| fresh outdoors | FR | |
| fruit | FR | |
| genet | FR | |
| gooseberry | FR | |
| grenadine | FL | |
| hay new mown hay | FR | |
| herbal | FR | |
| honey | FR | |
| hyacinth | FR | |
| je reviens | ||
| leather | FR | |
| lemon | FR | |
| lilac | FR | |
| lotus | FR | |
| lux beauty shower soap | ||
| maja | FR | |
| mimosa | FR | |
| mint | FR | |
| moss | FR | |
| musk | FR | |
| orange | FR | |
| orchid | FR | |
| oriental | FR | |
| peach | FR | |
| pine | FR | |
| plum | FR | |
| pompeia | ||
| poppy red poppy | FR | |
| potpourri | FR | |
| powder | FR | |
| raspberry | FR | |
| root beer | FR | |
| rose | FR | |
| rose tea rose | FR | |
| sea breeze | FR | |
| spearmint | FR | |
| spice | FR | |
| strawberry | FR | |
| tide | ||
| tuberose | FR | |
| vanilla | FR | |
| wallflower | FR | |
| woody | FR | |
| ylang ylang | FR | |
| zibeline | FR |
Occurrence (nature, food, other): note
| grape Search Trop Picture | |
| rum Search PMC Picture | |
| tea black tea Search Trop Picture | |
| tobacco burley tobacco Search Picture |
Synonyms:
| iso | amyl o-hydroxybenzoate |
| iso | amyl ortho-hydroxybenzoate |
| iso- | amyl salicylate |
| nat.iso | amyl salicylate |
| oxo- | amyl salicylate |
| iso | amyl salicylate 1-peak |
| iso | amyl salicylate extra |
| iso | amyl salicylate natural |
| iso | amyl salicylate, natural |
| benzoic acid, 2-hydroxy-, 3-methylbutyl ester | |
| 2- | hydroxybenzoic acid 3-methyl butyl ester |
| 2- | hydroxybenzoic acid 3-methylbutyl ester |
| 2- | hydroxybenzoic acid, 3-methylbutyl ester |
| 3- | methyl butyl 2-hydroxybenzoate |
| 3- | methyl butyl o-hydroxybenzoate |
| 3- | methyl butyl ortho-hydroxybenzoate |
| 3- | methyl butyl salicylate |
| 3- | methylbutyl 2-hydroxybenzoate |
| 3- | methylbutyl o-hydroxybenzoate |
| 3- | methylbutyl salicylate |
| iso | pentyl 2-hydroxybenzoate |
| iso | pentyl o-hydroxybenzoate |
| iso | pentyl ortho-hydroxybenzoate |
| iso | pentyl salicylate |
| iso | pentyl-2-hydroxyphenyl methanoate |
| iso | pentyl-2-hydroxyphenylmethanoate |
| rhodiaflor SiA | |
| salicylic acid isopentyl ester | |
| salicylic acid, isopentyl ester |