2,2,4,4-Tetramethylcyclobutane-1,3-diol (HCID 76382)

이름 및 식별자

우선 이름: 2,2,4,4-Tetramethylcyclobutane-1,3-diol
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-diol
현지명: 2,2,4,4-테트라메틸사이클로부탄-1,3-디올, 이성질체 혼합
영어명: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol
분자식: C8H16O2
분자량: 144.21

이름 및 동의어

2,2,4,4-Tetramethyl-1,3-cyclobutanediol3010-96-62,2,4,4-tetramethylcyclobutane-1,3-diol1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-Tetramethyl-1,3-cyclobutanediolDTXSID9044908EINECS 221-140-0NSC 46473UNII-9T56625HW3AI3-26279DTXCID7024908FQXGHZNSUOHCLO-UHFFFAOYSA-

이름 더 보기

2,2,4,4-테트라메틸사이클로부탄-1,3-디올,이성질체혼합2,2,4,4-테트라메틸-1,3-사이클로부탄디올CBDOTMCDC8H16O2TIMTEC-BB SBB008546Tetramethylcyclobutanediol1,1,3,3-Tetramethylcyclobutanediol

EC 221-140-0NSC-464739T56625HW32,2,4,4-Tetramethyl-1,3-cyclobutanediol,c&tRefChem:80863221-140-0812-914-4FQXGHZNSUOHCLO-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 2694-23-7、3010-96-6、3039-96-1
PubChem CID: 76382
DTXSID: DTXSID9044908
ChEMBL: CHEMBL3186932
UNII: V3G697089H、V7WK40I307
EC Number: 221-140-0、812-914-4
Nikkaji: J1.038.568G、J205.311J、J610.608K

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 115

실험 및 물리화학적 성질

Food Contact Substances · 3건

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

Physical DescriptionOther Solid

물리화학적 성질

녹는점: 126 · 126-129 °C(lit.)
끓는 점: 210 · 210-215 °C(lit.)
밀도: 1.017 · 1.017
증기압: 0.062 Pa · 0.062Pa at 20℃
굴절률: 1.51 · 1.5100 (estimate)
인화점: 125 °F · 125 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 14.67 · 14.67±0.70(Predicted)
색상: 흰색에서 거의 흰색
수용성: 61 g/L · 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: 1.6 at · 1.6 at 22.6℃
EPA: 1 · 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- (3010-96-6)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H228 (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.

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

유해성 정보

Regulatory Information · 3건

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 · 2건

Flam. Sol. 1 (25.9%)

Flam. Sol. 1 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
HS 번호: 29061990
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36-7/9
위험 등급: 4.1
Hazard Classifications: Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 4.1B - Flammable solid hazardous materials

화학 및 산업

용도 및 제조

U.S. Production2023: 75,000,000 - <150,000,000 lb

Industry UsesMonomers

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-: ACTIVE

응용 분야 · 2건

개요2,2,4,4-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].

용도2,2,4,4-Tetramethyl-1,3-cyclobutanediol was used in the preparation of Eastman Tritan copolyester.