2,2,4,4-테트라메틸사이클로부탄-1,3-디올, 이성질체 혼합
2,2,4,4-테트라메틸사이클로부탄-1,3-디올,이성질체혼합 · 2,2,4,4-테트라메틸-1,3-사이클로부탄디올 · CBDO · TMCD · 2,2,4,4-tetramethylcyclobutane-1,3-diol · 1,3-Cyclobutanediol, 2,2,4,4-tetraMethyl- · C8H16O2 · NSC 46473
식별자 및 물리적 특성
| CAS No. | 2694-23-7 |
|---|---|
| 분자식 | C8H16O2 |
| 평균 분자량 | 144.21 g/mol |
| 단동위원소 질량 | 144.11502975 g/mol |
| SMILES | CC1(C)C(O)C(C)(C)C1O |
| InChIKey | FQXGHZNSUOHCLO-UHFFFAOYSA-N |
| PubChem CID | 76382 |
| ChEMBL | CHEMBL3186932 |
| EC No. | 221-140-0 |
| DTXSID | DTXSID9044908 |
| 현지명 | 2,2,4,4-테트라메틸사이클로부탄-1,3-디올, 이성질체 혼합 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 115 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | Other Solid |
| 녹는점 | 126-129 °C(lit.) |
| 끓는 점 | 210-215 °C(lit.) |
| 밀도 | 1.017 |
| 증기압 | 0.062Pa at 20℃ |
| 굴절률 | 1.5100 (estimate) |
| 인화점 | 125 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 14.67±0.70(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 61g/L at 20℃ |
| InChI | 1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3 |
| InChIKey | FQXGHZNSUOHCLO-UHFFFAOYSA-N |
| SMILES | CC1(C)C(O)C(C)(C)C1O |
| LogP(분배 계수) | 1.6 at 22.6℃ |
| EPA | 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- (3010-96-6) |
화학적 성질
white crystalline powder
안전 및 규제
| GHS 분류 | DangerH228 (25.9%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 158 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H228 (100%): Flammable solid [Danger Flammable solids] |
|---|---|
| 규제 정보 | Regulation (EC) No 1935/2004 (amended)1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11147 |
| Hazard Classes and Categories | Flam. Sol. 1 (25.9%)Flam. Sol. 1 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1325 4.1/PG 2 |
| 관세 코드 | 29061990 |
| 위험 문구(R) | 11-36/37/38 |
| 위험 표시 | F,Xi |
| 안전 문구(S) | 16-26-36-7/9 |
| 위험 등급 | 4.1Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 4.1B - Flammable solid hazardous materials |
용도
개요
2,2,4,4-tetramethyl-1,3-cyclobutanediol (CBDO) is a cyclic aliphatic diol monomer which is used to synthesize high-performance functionalized polyester materials as the alternative to traditional polycarbonate (PC) containing the poisonous bisphenol A. Additionally, incorporating CBDO compounds into the polyesters significantly improves the glass transition temperature of the materials and enhances their shock resistance. It also endows the polyesters with improved transparency, higher impact strength, higher melt viscosity and better toughness. To date, the major synthesis route to prepare CBDO is hydrogenation of 2,2,4,4-tetramethyl-1,3-cyclobutanedione (CBDK) in a dihydrogen atmosphere[1].
용도
2,2,4,4-Tetramethyl-1,3-cyclobutanediol was used in the preparation of Eastman Tritan copolyester.