디메틸3,3'-티오디프로파노에이트

디메틸3,3'-티오디프로파노에이트 · Dimethyl thiodipropionate · Dimethyl Dithiopropionate · DIMETHYL 3 3-THIODIPROPIONATE · Dimethyl 3,3'-thiodipropanoate · Dimethyl 3,3'-Thiodipropionate · 3,3'-Thiobis(methyl propionate) · DIMETHYL 3,3''-THIODIPROPANOATE

https://huagongshe.com/ko/chemical/77781

식별자 및 물리적 특성

CAS No.	4131-74-2
분자식	C8H14O4S
평균 분자량	206.26 g/mol
단동위원소 질량	206.0612801 g/mol
SMILES	COC(=O)CCSCCC(=O)OC
InChIKey	MYWWWNVEZBAKHR-UHFFFAOYSA-N
PubChem CID	77781
ChEMBL	CHEMBL1899866
EC No.	223-948-9
DTXSID	DTXSID0027561
현지명	디메틸3,3'-티오디프로파노에이트

화학 및 물리적 성질

XLogP	0.5
극성 표면적	77.9
수소 결합 공여자 수	0
수소 결합 수용자 수	5
회전 가능 결합 수	8
무거운 원자 수	13
형식 전하	0
복잡도	152
Collision Cross Section	146.5 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0027561]
끓는 점	148 °C18 mm Hg(lit.)
밀도	1.198 g/mL at 25 °C(lit.)
굴절률	n20/D 1.475(lit.)
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
물리적 상태	투명한 액체
색상	무색~연황색
InChI	InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3
InChIKey	MYWWWNVEZBAKHR-UHFFFAOYSA-N
SMILES	S(CCC(OC)=O)CCC(OC)=O
NIST	Propanoic acid, 3,3'-thiobis-, dimethyl ester(4131-74-2)
EPA	Propanoic acid, 3,3'-thiobis-, dimethyl ester (4131-74-2)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 9.7% (12 of 124) of reports.WarningH315 (90.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (90.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 124 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 12 of 124 reports by companies.There is 1 notification provided by 112 of 124 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	Propanoic acid, 3,3'-thiobis-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (90.3%)Eye Irrit. 2 (90.3%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29309090

용도

Dimethyl 3,3''-thiodipropionate is a useful building block for organic synthesis.