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기본 정보
- CAS
5166-67-6- 표준 SMILES
CCOC(=O)C1CCCN(C)C1- InChIKey
VFJJNMLPRDRTCO-UHFFFAOYSA-N- 분자식
- C9H17NO2
- 평균 분자량
- 171.24 g/mol
- 단동위원소 질량
- 171.12592879
이름 및 식별자
- 우선 이름
- Ethyl 1-methylpiperidine-3-carboxylate
- IUPAC
- ethyl 1-methylpiperidine-3-carboxylate
- 영어명
- Ethyl 1-methylnipecotate
- 분자식
- C9H17NO2
- 분자량
- 171.24
이름 및 동의어
5166-67-6Ethyl 1-methylpiperidine-3-carboxylateEthyl 1-methyl-3-piperidinecarboxylateEINECS 225-951-0DTXSID701282086VFJJNMLPRDRTCO-UHFFFAOYSA-NSC 64739RefChem:593355DTXCID30893407225-951-0InChI=1/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3Ethyl N-methylpiperidine-3-carboxylate
이름 더 보기
LABOTEST-BB LT00159658Ethyl 1-methylnipecotate, 98+%1-Methyl-nipecotic acid ethyl esterEthyl-1-methylpiperidin-3-carboxylatthyl N-methyl piperidine-3-carboxylateETHYL 1-METHYL-3-PIPERIDINE-CARBOXYLATE
Ethyl 1-methylnipecotateMFCD000064961-METHYL-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER1-Methylpiperidine-3-carboxylic acid ethyl ester1-Methyl-3-piperidinecarboxylic Acid Ethyl EsterEthylN-methylpiperidine-3-carboxylateAKOS000120112PS-5853
데이터베이스 식별자
- CAS
5166-67-6- PubChem CID
- 97981
- DTXSID
DTXSID701282086- EC Number
- 225-951-0
- Nikkaji
- J236.177I
물성
구조 계산 물성보충 중
- XLogP
- 1
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 159
물리화학적 성질
- 끓는 점
- 88 · 88-89 °C/11 mmHg (lit.)
- 밀도
- 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.451(lit.)
- 인화점
- 155 °F · 155 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 8.56 · 8.56±0.10(Predicted)
- 색상
- 무색 내지 거의 무색
- BRN
- 123259 · 123259
- InChI
- 1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
- InChIKey
- VFJJNMLPRDRTCO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1CCCN(C)C1
- NIST
- 1 · Ethyl 1-methylnipecotate(5166-67-6)
화학적 성질
Clear colorless to pale yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)
안전 데이터
- wgk
- 3
- HS 번호
- 29333990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39
- F 고인화성물질
- 9-23
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Reactant for: N-demethylation of tertiary amines Reverse cope elimination reactions Regioselective oxidation Synthesis of chelating agents Sequential Michael-Michael-Dieckmann cyclizations
일반 설명Enantiomeric discrimination has been investigated in 1H and 13C NMR spectra of ethyl 1-methyl-3-piperidinecarboxylate in the presence of (-)-(18-crown-6)-2,3,11,12-tetracarboxylic acid.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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