| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 819-97-6 |
| ECHA EC Number: | 212-465-9 |
| FDA UNII: | Search |
| CoE Number: | 10528 |
| Category: | flavoring agents |
| IUPAC Name: | sec-butyl butyrate |
| InChI : | InChI=1/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3 |
| Std.InChI: | InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3 |
| InChIKey : | QJHDFBAAFGELLO-UHFFFAOYAF |
| Std.InChIKey: | QJHDFBAAFGELLO-UHFFFAOYSA-N |
| SMILES : | CCCC(=O)OC(C)CC |
| Molar Refractivity : | 40.84 ± 0.3 cm3 (est) |
| Parachor : | 372.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.411 ± 0.02 (est) |
| Surface Tension : | 26.3 ± 3.0 dyne/cm (est) |
| Density : | 0.876 ± 0.06 g/cm3 (est) |
| Polarizability : | 16.19 ± 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 |
| DG SANTE Food Flavourings: | 09.325 sec-butyl butyrate |
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.85800 to 0.86400 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.139 to 7.189 |
| Refractive Index: | 1.39900 to 1.40500 @ 20.00 °C. |
| Boiling Point: | 152.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 3.485000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 116.00 °F. TCC ( 46.67 °C. ) |
| logP (o/w): | 2.667 (est) |
| Soluble in: | |
| alcohol | |
| water, slightly | |
| water, 356.7 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| sec-Butyl Butyrate |
| Reincke & Fichtner |
| sec-Butyl-n-butyrate |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| sec-Butyl Butyrate |
| TCI AMERICA |
| For experimental / research use only. |
| sec-Butyl Butyrate >98.0%(GC) |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| Preferred SDS: View | |
| 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: | |||
| flavoring agents | |||
| Recommendation for sec-butyl butyrate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.30 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
| 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) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Flavouring Group Evaluation 63 (FGE.63): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th meeting) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (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 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Flavouring Group Evaluation 7, Revision 3 (FGE.07Rev3): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 7, Revision 4 (FGE.07Rev4): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 7, Revision 5 (FGE.07Rev5): saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :13174 |
| National Institute of Allergy and Infectious Diseases:Data |
| butan-2-yl butanoate |
| Chemidplus:0000819976 |
| Leffingwell: | Chirality or Article |
| butan-2-yl butanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 13174 |
| Pubchem (sid): | 134977575 |
| 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 |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2915.60.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| None Found |
| butan-2-yl butanoate | |
| butanoic acid 1-methyl propyl ester | |
| butanoic acid methylpropyl ester | |
| butanoic acid, 1-methylpropyl ester | |
| sec- | butyl butanoate |
| sec- | butyl N-butyrate |
| butyric acid S-butyl ester | |
| butyric acid sec-butyl ester | |
| butyric acid, sec-butyl ester |
| None found yet. Try the PubMed Search. |
