Articles:
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cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
Notes:
None found
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| CAS Number: | 4098-71-9 |  3D/inchi
|
| Other(deleted CASRN): | 101701-80-8 | |
| ECHA EINECS - REACH Pre-Reg: | 223-861-6 | |
| FDA UNII: | 43B0856528 | |
| Nikkaji Web: | J53.651B | |
| Beilstein Number: | 2726467 | |
| MDL: | MFCD00064956 | |
| XlogP3-AA: | 4.50 (est) | |
| Molecular Weight: | 222.28786000 | |
| Formula: | C12 H18 N2 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: indirect food additives: adhesives and components of coatings
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 1060 | Isophorone diisocyanate View - notice |
| FCN 1191 | Isophorone diisocyanate View - notice |
| FCN 1491 | Isophorone diisocyanate View - notice |
| DG SANTE Food Contact Materials: | 1-isocyanato-3-isocyanatomethyl-3,5,5-trimethylcyclohexane |
| FDA Mainterm (IAUFC): | 4098-71-9 ; 3-ISOCYANATOMETHYL-3,5,5-TRIMETHYLCYCLOHEXYL ISOCYANATE |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.06300 to 1.06500 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.856 to 8.872 |
| Refractive Index: | 1.48300 to 1.48500 @ 20.00 °C. |
| Flash Point: | > 230.00 °F. TCC ( > 110.00 °C. ) |
| Soluble in: | |
| water, 2.928 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| EMD Millipore |
| For experimental / research use only. |
| isoPhorone Diisocyanate |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| isoPhorone Diisocyanate ≥97% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| isoPhorone Diisocyanate 98% |
| TCI AMERICA |
| For experimental / research use only. |
| isoPhorone Diisocyanate (mixture Of Isomers) >99.0%(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: | |
|
oral-cat LD50 1 mL/kg National Technical Information Service. Vol. OTS0528418 oral-mouse LDLo 2500 uL/kg National Technical Information Service. Vol. OTS0528418 oral-rat LD50 4825 mg/kg National Technical Information Service. Vol. OTS0530238 | |
| Dermal Toxicity: | |
|
skin-rat LDLo 1 mL/kg National Technical Information Service. Vol. OTS0528418 | |
| Inhalation Toxicity: | |
|
inhalation-guinea pig LC50 118 mg/m3/1H LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) National Technical Information Service. Vol. OTS0543418 inhalation-rat LC50 123 mg/m3/4H "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 334(86), 1986. | |
Safety in Use Information:
| Category: | indirect food additives: adhesives and components of coatings | ||
| Recommendation for isophorone diisocyanate (mixture of isomers) usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for isophorone diisocyanate (mixture of isomers) flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| NIOSH International Chemical Safety Cards: | search |
| NIOSH Pocket Guide: | search |
| Chemical Carcinogenesis Research Information System: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 4098-71-9 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 169132 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane | |
| Chemidplus: | 0004098719 |
| EPA/NOAA CAMEO: | hazardous materials |
| RTECS: | 4098-71-9 |
References:
| 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 4098-71-9 |
| Pubchem (cid): | 169132 |
| Pubchem (sid): | 134985679 |
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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2929.10.8090 |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| 5-iso | cyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane |
| 1-iso | cyanato-3-isocyanatomethyl-3,5,5-trimethylcyclohexane |
| iso | cyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester |
| cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl- | |
| iso | phoronediisocyanate |