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

Namen und Bezeichner

Bevorzugter Name: 2,2,4,4-Tetramethylcyclobutane-1,3-diol
IUPAC: 2,2,4,4-tetramethylcyclobutane-1,3-diol
Lokaler Name: 2,2,4,4-Tetramethylcyclobutan-1,3-diol, isomerengemisch
Englischer Name: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol
Summenformel: C8H16O2
Molmasse: 144.21

Namen und Synonyme

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-

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 115

Experimentelle und physikochemische Eigenschaften

Food Contact Substances · 3 Einträge

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

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

Physical DescriptionOther Solid

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-129 °C(lit.)
Siedepunkt: 210 · 210-215 °C(lit.)
Dichte: 1.017 · 1.017
Dampfdruck: 0.062 Pa · 0.062Pa at 20℃
Brechungsindex: 1.51 · 1.5100 (estimate)
Flammpunkt: 125 °F · 125 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 14.67 · 14.67±0.70(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: 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 Datenbank: 3010 · 3010-96-6(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- (3010-96-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Einträge

Flam. Sol. 1 (25.9%)

Flam. Sol. 1 (100%)

Sicherheitsdaten

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
Speicherklasse: 4.1B - Flammable solid hazardous materials
Hazard Classifications: Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

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

Industry UsesMonomers

General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

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

Anwendungen · 2 Einträge

Beschreibung2,2,4,4-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].

Verwenden2,2,4,4-Tetramethyl-1,3-cyclobutanediol was used in the preparation of Eastman Tritan copolyester.