다이메틸 헥사하이드로테레프탈레이트

다이메틸 헥사하이드로테레프탈레이트 · 디메틸1,4-사이클로헥산다이카르복실레이트 · DIMETHYL CYCLOHEXANE-1,4-DICARBOXYLATE · DIMETHYL HEXAHYDROTEREPHTHALATE · 1,4-Cyclohexanedicarboxylic dimethyl ester · ohexanedicarboxyL · 1,4-Dimethylhexahydroterephthalat · 1,4-DIMETHYL CYCLOHEXANEDICARBOXYLATE

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

식별자 및 물리적 특성

CAS No.	3399-21-1
분자식	C10H16O4
평균 분자량	200.23 g/mol
단동위원소 질량	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
현지명	다이메틸 헥사하이드로테레프탈레이트

화학 및 물리적 성질

XLogP	1.1
극성 표면적	52.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	14
형식 전하	0
복잡도	192
물질 분류	Other Classes -> Other Aromatic Compounds
밀도	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
용해도	In water, 12,000 mg/L at 25 °CSoluble in all proportions in most organic solvents
끓는 점	265 °C (mixed isomer)132 °C10 mm Hg(lit.)
녹는점	14 °C (cis-isomer), 71 °C (trans-isomer)24-27 °C
증기 밀도	6.91 (Air = 1)6.9 (vs air)
증기압	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
굴절률	Index of Refraction = 1.4580 at 20 °Cn20/D 1.458
Heat of Combustion	-4.921X10+9 J/kmol
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
물리적 상태	녹은 후에 액체
색상	무색의
폭발한계	0.77%, 150°F
용해도	실질적으로 불용성
BRN	1876703
헨리 상수	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(분배 계수)	2.29 at 30℃
NIST	1,4-Cyclohexanedicarboxylic acid, dimethyl ester(94-60-0)
EPA	1,4-Cyclohexanedicarboxylic acid, dimethyl ester (94-60-0)

화학적 성질

clear colorless liquid after melting

안전 및 규제

GHS 분류	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.
규제 정보	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
유해성 요약	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.

용도

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.