기본 정보
- 표준 SMILES
O=C(O)CC1(CC(=O)O)CCCCC1- InChIKey
YQPCHPBGAALCRT-UHFFFAOYSA-N- 분자식
- C10H16O4
- 평균 분자량
- 200.23 g/mol
- 단동위원소 질량
- 200.10485899
이름 및 식별자
- 우선 이름
- Cyclohexanediacetic acid
- IUPAC
- 2-[1-(carboxymethyl)cyclohexyl]acetic acid
- 영어명
- 1,1-Cyclohexanediacetic acid
- 분자식
- C10H16O4
- 분자량
- 200.23
이름 및 동의어
1,1-Cyclohexanediacetic acid4355-11-7Cyclohexanediacetic acid2,2'-(Cyclohexane-1,1-diyl)diacetic acidNZ67L3M8GXEINECS 224-427-9NSC 39839NSC-39839NSC 169443NSC-169443DTXSID90918347EC 224-427-9
이름 더 보기
1-Cyclohexanediacetic acidTIMTEC-BB SBB008597Gabapentin Impurity 2Gabapentin Impurity 4Gabapentin Impurity 9Cyclohexyldiaceticacid1,1-Cyclohexanediaceticaci
9355-11-7RefChem:580553DTXCID201347300224-427-91,1-Cyclohexanediaceticacid2-[1-(carboxymethyl)cyclohexyl]acetic acid1,1-Cyclohexane diacetic acidMFCD00001519
데이터베이스 식별자
- CAS
4355-11-7、9355-11-7- PubChem CID
- 78061
- DTXSID
DTXSID90918347- UNII
- NZ67L3M8GX
- EC Number
- 224-427-9
- Nikkaji
- J80.802D
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 210
물리화학적 성질
- 녹는점
- 181 · 181-185 °C (lit.)
- 끓는 점
- 297.96 °C · 297.96°C (rough estimate)
- 밀도
- 1.1508 · 1.1508 (rough estimate)
- 굴절률
- 1.4459 · 1.4459 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1:3.49 ;pK2:6.96 (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
- 1.2 at · 1.2 at 21.9℃
화학적 성질
WHITE TO OFF-WHITE CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.
Warning
H315 (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 exposure; Respiratory 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.
유해성 정보
Regulatory InformationStatus: Active Update: 09-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11617
Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)；Eye Irrit. 2 (95.8%)；STOT SE 3 (93.8%)
규제 정보
Regulatory InformationStatus: Active Update: 09-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11617
안전 데이터
- wgk
- 3
- HS 번호
- 29172000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도1,1-Cyclohexanediacetic Acid (cas# 4355-11-7) is a compound useful in organic synthesis.
상·하류 제품 정보
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하류 제품
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