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propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester
Notes:
plasticizer in food packing materials.
| CAS Number: | 6846-50-0 |  3D/inchi
|
| Other(deleted CASRN): | 53490-81-6 | |
| ECHA EINECS - REACH Pre-Reg: | 229-934-9 | |
| FDA UNII: | 4KZA479DWQ | |
| Nikkaji Web: | J15.698A | |
| Beilstein Number: | 1878083 | |
| MDL: | MFCD00059267 | |
| XlogP3-AA: | 4.70 (est) | |
| Molecular Weight: | 286.41190000 | |
| Formula: | C16 H30 O4 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: plasticizers
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 |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| FDA/DG SANTE Petitions, Reviews, Notices: | |
| FCN 224 | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate View - notice |
| FCN 597 | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate View - notice |
| DG SANTE Food Contact Materials: | 2,2,4-trimethyl-1,3-pentanediol diisobutyrate |
| FDA Mainterm (IAUFC): | 6846-50-0 ; 2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIISOBUTYRATE |
Physical Properties:
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.94200 to 0.94800 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 7.848 to 7.898 |
| Refractive Index: | 1.43300 to 1.43500 @ 20.00 °C. |
| Boiling Point: | 280.00 to 281.00 °C. @ 760.00 mm Hg |
| Saponification Value: | 144.00 to 145.00 |
| Vapor Pressure: | 0.004000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 290.00 °F. TCC ( 143.00 °C. ) |
| logP (o/w): | 4.267 (est) |
| Soluble in: | |
| water, 0.9422 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
plasticisers |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate 95% |
| Eastman Chemical |
| TXIB Formulation Additive
98.6 wt % min. |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate ≥98.5% |
| TCI AMERICA |
| For experimental / research use only. |
| 2,2,4-Trimethyl-1,3-pentanediol Diisobutyrate >98.5%(GC) |
Safety Information:
| 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 | |
Safety in Use Information:
| Category: | plasticizers | ||
| Recommendation for trimethyl pentanyl diisobutyrate usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for trimethyl pentanyl diisobutyrate flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| 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 the 12th list of substances for food contact materials View page or View pdf | |
| EPI System: | View |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 6846-50-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 23284 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 1 |
| [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate | |
| Chemidplus: | 0006846500 |
| RTECS: | SA1420000 for cas# 6846-50-0 |
References:
| [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 6846-50-0 |
| Pubchem (cid): | 23284 |
| Pubchem (sid): | 134988794 |
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 Indirect Additives used in Food Contact Substances: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2915.60.5000 |
| ChemSpider: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| iso | butyric acid 1-isopropyl-2,2-dimethyltrimethylene ester |
| iso | butyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester |
| 2,2- | dimethyl-1-(methylethyl)-3-(2-methylpropanoyloxy)propyl 2-methylpropanoate |
| kodaflex TXIB | |
| 1,3- | pentanediol, 2,2,4-trimethyl-, diisobutyrate (ester) |
| propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester | |
| 1-iso | propyl-2,2-dimethyltrimethylene diisobutyrate |
| 2,2,4- | trimethyl-1,3-pentane diol diisobutyrate |
| 2,2,4- | trimethyl-1,3-pentanediol diisobutyrate |
| 2,2,4- | trimethyl-1,3-pentanediol ester |
| 2,2,4- | trimethyl-1,3-pentanedioldiisobutyrate |
| 2,2,4- | trimethyl-1,3-pentanediyl bis(2-methylpropanoate) |
| [2,2,4- | trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate |
| 2,2,4- | trimethylpentane-1,3-diol diisobutyrate |
| 2,2,4- | trimethylpentane-1,3-diyl bis(2-methylpropanoate) |
| 2,2,4- | trimethylpentanediol-1,3-diisobutyrate |