Dimethylcyclohexan-1,4-dicarboxylat

DIMETHYL CYCLOHEXANE-1,4-DICARBOXYLATE · DIMETHYL HEXAHYDROTEREPHTHALATE · 1,4-Cyclohexanedicarboxylic dimethyl ester · ohexanedicarboxyL · 1,4-Dimethylhexahydroterephthalat · 1,4-DIMETHYL CYCLOHEXANEDICARBOXYLATE · DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE · Dimethyl cyclohexan-1,4-dicarboxylate

https://huagongshe.com/de/chemical/7198

Molekülstruktur von Dimethylcyclohexan-1,4-dicarboxylat

Identifikatoren & physikalische Daten

CAS No.	3399-21-1
Summenformel	C10H16O4
Durchschnittliche Molmasse	200,23 g/mol
Monoisotopische Masse	200,10485899 g/mol
SMILES	COC(=O)C1CCC(C(=O)OC)CC1
InChIKey	LNGAGQAGYITKCW-UHFFFAOYSA-N
PubChem CID	7198
ChEMBL	CHEMBL1894902
EC No.	202-347-5
DTXSID	DTXSID3026566
Lokaler Name	Dimethylcyclohexan-1,4-dicarboxylat

Chemische & physikalische Eigenschaften

XLogP	1,1
Polarare Oberfläche (TPSA)	52,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	4
Schwere Atome	14
Formalladung	0
Komplexität	192
Stoffklassen	Other Classes -> Other Aromatic Compounds
Dichte	Specific gravity: 1.102 at 35 °C/4 °CDensity: 1.095 - 1.097 g/cu cm at 30 °C1.111 g/mL at 25 °C
Viscosity	8 cP at 20 °C, 3.9 cP at 31.5 °C, 3.3 cP 44 °C, 2.2 cP at 60 °C
Color/Form	Partially crystalline solidClear colorless liquid
Löslichkeit	In water, 12,000 mg/L at 25 °CSoluble in all proportions in most organic solventspractically insoluble
Siedepunkt	265 °C (mixed isomer)132 °C10 mm Hg(lit.)
Schmelzpunkt	14 °C (cis-isomer), 71 °C (trans-isomer)24-27 °C
Dampfdichte	6.91 (Air = 1)6.9 (vs air)
Dampfdruck	0.08 [mmHg]0.00441 mm Hg at 25 °C /Extrapolated from data at higher temperatures/1 mm Hg ( 85 °C)
Food Contact Substances	FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Brechungsindex	Index of Refraction = 1.4580 at 20 °Cn20/D 1.458
Heat of Combustion	-4.921X10+9 J/kmol
Flammpunkt	>230 °F
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	Liquid After Melting
Farbe	Clear colorless
Explosionsgrenze	0.77%, 150°F
BRN	1876703
Henry-Konstante	1.0×102 mol/(m3Pa) at 25℃, HSDB (2015)
InChI	1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
InChIKey	LNGAGQAGYITKCW-UHFFFAOYSA-N
SMILES	COC(=O)C1CCC(CC1)C(=O)OC
LogP (Verteilungskoeffizient)	2.29 at 30℃
CAS Datenbank	94-60-0(CAS DataBase Reference)
NIST chemische Informationen	1,4-Cyclohexanedicarboxylic acid, dimethyl ester(94-60-0)
EPA chemische Informationen	1,4-Cyclohexanedicarboxylic acid, dimethyl ester (94-60-0)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 38.3% (36 of 94) of reports.WarningH319 (61.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 94 reports by companies from 6 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: 1,4-Cyclohexanedicarboxylic acid, dimethyl ester1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester, trans- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester, trans- 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)1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester 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)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11660
Gefahrenübersicht	An eye irritant[MSDSonline] See Dimethyl terephthalate.
History and Incidents	In the days immediately following January 9, 2014, the West Virginia Poison Center received calls from over 1,900 patients reporting chemical exposures related to the drinking water. Most reported symptoms included mild rashes and reddened skin from dermal exposure, or GI distress (nausea, vomiting and/or diarrhea) from ingesting contaminated water. The symptoms tendeed to be mild and self-limiting.On January 9, 2014, an estimated 10,000 gallons of an industrial chemical, 4-Methylcyclohexanemethanol (MCHM), spilled into the Elk River just upstream from the Kanawha County municipal water intake in Charleston, West Virginia. This municipal water system serves nearly 300,000 people whose water was affected by the chemical spill. Due to the uncertainty over the chemical levels in the water supply, the Office of the Governor issued a "Do Not Use" order at 6:00 pm on January 9, 2014. Later that evening, the West Virginia Department of Health and Human Resources contacted CDC about the release and requested assistance to review water sampling data and provide a drinking water screening level for MCHM. On January 21, 2014, the manufacturer reported that another material was part of the chemical release that occurred on January 9, 2014. This material has been identified as a proprietary mixture primarily composed of propylene glycol phenyl ether (PPH) and dipropylene glycol phenyl ether (DiPPH). It was in the same tank and entered the water system at the same time as the MCHM. This mixture represented a relatively small percentage (approximately 7.3% by weight) of the total amount in the tank.

Anwendungen & Verwendung

Verwenden

1,4-Cyclohexanedicarboxylic Dimethyl Ester is a building block that has been used as a reactant for the preparation of cycloalkylamide derivatives as inhibitors of the soluble epoxide hydrolase.