Cyclohexanediacetic acid

1-Cyclohexanediacetic acid · NSC 39839 · NSC 169443 · TIMTEC-BB SBB008597 · Gabapentin Impurity 2 · Gabapentin Impurity 4 · Gabapentin Impurity 9 · Cyclohexyldiaceticacid

https://huagongshe.com/ko/chemical/78061

식별자 및 물리적 특성

CAS No.	4355-11-7
분자식	C10H16O4
평균 분자량	200.23 g/mol
단동위원소 질량	200.10485899 g/mol
SMILES	O=C(O)CC1(CC(=O)O)CCCCC1
InChIKey	YQPCHPBGAALCRT-UHFFFAOYSA-N
PubChem CID	78061
EC No.	224-427-9
DTXSID	DTXSID90918347

화학 및 물리적 성질

XLogP	1.8
극성 표면적	74.6
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	14
형식 전하	0
복잡도	210
녹는점	181-185 °C (lit.)
끓는 점	297.96°C (rough estimate)
밀도	1.1508 (rough estimate)
굴절률	1.4459 (estimate)
저장 조건	Sealed in dry,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	고체
pKa(산도 계수)	pK1:3.49pK2:6.96 (25°C)
색상	흰색에서 황백색까지
InChI	InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
InChIKey	YQPCHPBGAALCRT-UHFFFAOYSA-N
SMILES	C1(CC(O)=O)(CC(O)=O)CCCCC1
LogP(분배 계수)	1.2 at 21.9℃

화학적 성질

WHITE TO OFF-WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.WarningH315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 48 reports by companies.There are 6 notifications provided by 46 of 48 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	Status: Active Update: 09-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11617
Hazard Classes and Categories	Skin Irrit. 2 (95.8%)Eye Irrit. 2 (95.8%)STOT SE 3 (93.8%)
수질 위해 등급(WGK)	3
관세 코드	29172000
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	22-24/25-37/39-26-36
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

1,1-Cyclohexanediacetic Acid (cas# 4355-11-7) is a compound useful in organic synthesis.