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

名称と識別子

優先名称: 2,2,4,4-Tetramethylcyclobutane-1,3-diol
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-diol
現地名: 2,2,4,4-テトラメチル-1,3-シクロブタンジオール
英語名: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol
分子式: C8H16O2
分子量: 144.21

名称と別名

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-

名称をさらに表示

2,2,4,4-テトラメチル-1,3-シクロブタンジオール2,2,4,4-テトラメチルシクロブタン-1,3-ジオール2,2,4,4-テトラメチル-1,3-シクロブタジオール2,2,4,4-テトラメチル-1,3-シクロブタンジオール (異性体混合物)CBDOTMCDC8H16O2TIMTEC-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.1
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 115

実験および物理化学的性質

Food Contact Substances · 3 件

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

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

Physical DescriptionOther Solid

物理化学的性質

融点: 126 · 126-129 °C(lit.)
沸点: 210 · 210-215 °C(lit.)
比重(密度): 1.017 · 1.017
蒸気圧: 0.062 Pa · 0.062Pa at 20℃
屈折率: 1.51 · 1.5100 (estimate)
闪点: 125 °F · 125 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 14.67 · 14.67±0.70(Predicted)
色: White to Almost white
水溶解度: 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℃
CAS データベース: 3010 · 3010-96-6(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- (3010-96-6)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 3 件

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 · 2 件

Flam. Sol. 1 (25.9%)

Flam. Sol. 1 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
hs_code: 29061990
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36-7/9
hazard_class: 4.1
Hazard Classifications: Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

用途と製造

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

Industry UsesMonomers

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

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

応用分野 · 2 件

説明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].

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