| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 110-39-4 |
| ECHA EC Number: | 203-762-4 |
| FDA UNII: | 5YEU4O369L |
| CoE Number: | 272 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | octyl butyrate |
| InChI : | InChI=1/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 |
| Std.InChI: | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 |
| InChIKey : | PWLNAUNEAKQYLH-UHFFFAOYAL |
| Std.InChIKey: | PWLNAUNEAKQYLH-UHFFFAOYSA-N |
| SMILES : | CCCCCCCCOC(=O)CCC |
| MDL: | MFCD00048939 |
| Molar Refractivity : | 59.41 ± 0.3 cm3 (est) |
| Parachor : | 534.3 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.429 ± 0.02 (est) |
| Surface Tension : | 29.0 ± 3.0 dyne/cm (est) |
| Density : | 0.870 ± 0.06 g/cm3 (est) |
| Polarizability : | 23.55 ± 0.5 10-24cm3 (est) |
| 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: | 155 octyl butyrate |
| DG SANTE Food Flavourings: | 09.046 octyl butyrate |
| FEMA Number: | 2807 octyl butyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 110-39-4 ; OCTYL BUTYRATE |
| 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. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.85900 to 0.86300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.148 to 7.181 |
| Refractive Index: | 1.42300 to 1.42700 @ 20.00 °C. |
| Melting Point: | -56.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 224.00 to 226.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.035000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 218.00 °F. TCC ( 103.33 °C. ) |
| logP (o/w): | 4.861 (est) |
| Soluble in: | |
| alcohol | |
| dipropylene glycol | |
| water, very slightly | |
| water, 3.517 mg/L @ 25 °C (est) | |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. | |
| 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. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 butyrate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 16.00 (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: | - | 2.90000 | |
| beverages(nonalcoholic): | - | 0.59000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.30000 | |
| fruit ices: | - | 1.30000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 2.90000 | |
| 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: | - | - | |
| 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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (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 |
| 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):110-39-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :61030 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| octyl butanoate |
| Chemidplus:0000110394 |
| octyl butanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 110-39-4 |
| Pubchem (cid): | 61030 |
| Pubchem (sid): | 135018441 |
| Pherobase: | View |
| (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): | HMDB34136 |
| FooDB: | FDB012410 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FR | apple |
| FR | chypre |
| FR | cucumber |
| FR | earth |
| FR | fern |
| FR | galbanum |
| FR | gardenia |
| FR | jasmin |
| FR | melon |
| FL/FR | parsley leaf |
| parsnip | |
| FR | passion fruit |
| FR | peach |
| FR | pineapple |
| FR | pumpkin pie |
| FR | root |
| FR | rose |
| skin conditioning | |
| solvents | |
| FR | strawberry |
| FR | tobacco |
| wet fields | |
| FR | woody |
| ambrette seed oil @ 0.20% Data GC Search Trop Picture | |
| apple fruit Search PMC Picture | |
| beer Search PMC Picture | |
| fern Search PMC Picture | |
| heracleum paphlagonicum czeczott fruit oil turkey @ 3.20% Data GC Search Trop Picture | |
| melon Search PMC Picture | |
| okra Search Trop Picture | |
| orange fruit juice Search Trop Picture | |
| parsnip plant Search Trop Picture | |
| passion fruit Search Trop Picture | |
| plum fruit Search Trop Picture | |
| salvia atropatana bunge oil iran @ 0.40% Data GC Search Trop Picture | |
| strawberry wild strawberry fruit Search Trop Picture |
| butanoic acid octyl ester | |
| butanoic acid, octyl ester | |
| butyric acid N-octyl ester | |
| butyric acid octyl ester | |
| butyric acid, octyl ester | |
| caprylyl butyrate | |
| octyl butanoate | |
| N- | octyl butyrate |
| octyl butyrate (natural) | |
| octyl butyrate hungary, natural isolated constituent | |
| octyl butyrate natural | |
| 1- | octyl butyrate natural |
| N- | octyl butyrate natural |
| octyl N-butyrate | |
| N- | octyl N-butyrate |
| octyl-butyrate | |
| octyl-N-butyrate | |
| octylbutyrate |
