| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 646-13-9 |
| ECHA EC Number: | 211-466-1 |
| FDA UNII: | V8DPR6HNX3 |
| Category: | solvents/deluents for cosmetic, flavor and/or fragrance agents |
| IUPAC Name: | isobutyl stearate |
| InChI : | InChI=1/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3 |
| Std.InChI: | InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3 |
| InChIKey : | ORFWYUFLWUWSFM-UHFFFAOYAK |
| Std.InChIKey: | ORFWYUFLWUWSFM-UHFFFAOYSA-N |
| SMILES : | CCCCCCCCCCCCCCCCCC(=O)OCC(C)C |
| MDL: | MFCD00072278 |
| Molar Refractivity : | 105.70 ± 0.3 cm3 (est) |
| Parachor : | 929.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.447 ± 0.02 (est) |
| Surface Tension : | 30.4 ± 3.0 dyne/cm (est) |
| Density : | 0.861 ± 0.06 g/cm3 (est) |
| Polarizability : | 41.90 ± 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 |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| DG SANTE Food Flavourings: | 09.592 isobutyl octadecanoate |
| FDA Mainterm (IAUFC): | 646-13-9 ; ISOBUTYL STEARATE |
| Appearance: | colorless waxy oily solid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.85000 to 0.85400 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.073 to 7.106 |
| Refractive Index: | 1.44100 @ 25.00 °C. |
| Melting Point: | 28.90 °C. @ 760.00 mm Hg |
| Boiling Point: | 200.00 °C. @ 4.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Saponification Value: | 170.00 to 180.00 |
| Vapor Pressure: | 0.000020 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 9.800 (est) |
| Soluble in: | |
| alcohol | |
| fixed oils | |
| mineral oil | |
| water, 4.21e-005 mg/L @ 25 °C (est) | |
| Berjé |
| Butyl Stearate |
| Media |
| BOC Sciences |
| For experimental / research use only. |
| isoButyl Stearate |
| EMD Millipore |
| For experimental / research use only. |
| isoButyl Stearate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| isoButyl Stearate |
| Preferred SDS: View | |
| 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. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| solvents/deluents for cosmetic, flavor and/or fragrance agents | |||
| Recommendation for isobutyl stearate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.0012 (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): |
| 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 |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):646-13-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :12588 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:nwg |
| 2-methylpropyl octadecanoate |
| Chemidplus:0000646139 |
| 2-methylpropyl octadecanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 646-13-9 |
| Pubchem (cid): | 12588 |
| Pubchem (sid): | 134976962 |
| (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 Indirect Additives used in Food Contact Substances: | View |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| emollients | |
| skin conditioning |
| iso | butyl octadecanoate |
| 2- | methyl propyl octadecanoate |
| 2- | methylpropyl octadecanoate |
| octadecanoic acid 2-methyl propyl ester | |
| octadecanoic acid, 2-methylpropyl ester | |
| stearic acid 2-methyl propyl ester | |
| stearic acid, 2-methylpropyl ester | |
| stearic acid, isobutyl ester |
| None found yet. Try the PubMed Search. |
