메틸(1-)-4-피페리돈

메틸(1-)-4-피페리돈 · 1-메틸-4-피페리돈 · N-METHYL-4-PIPERIDONE · 1-Methyl-piperidin-4-one · 1-METHYL-4-PIPERIDINONE · N-METHYLPIPERIDONE · N-METHYLPIPERIDIN-4-ONE · 1-Methylpiperidine-4-one

https://huagongshe.com/ko/chemical/74049

식별자 및 물리적 특성

CAS No.	1445-73-4
분자식	C6H11NO
평균 분자량	113.16 g/mol
단동위원소 질량	113.08406397 g/mol
SMILES	CN1CCC(=O)CC1
InChIKey	HUUPVABNAQUEJW-UHFFFAOYSA-N
PubChem CID	74049
EC No.	215-895-5
DTXSID	DTXSID20162735
현지명	메틸(1-)-4-피페리돈

화학 및 물리적 성질

XLogP	-0.3
극성 표면적	20.3
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	0
무거운 원자 수	8
형식 전하	0
복잡도	90
Physical Description	Clear dark yellow liquid[Sigma-Aldrich MSDS]
녹는점	192-193 °C(Solv: ethyl acetate (141-78-6))
끓는 점	55-60 °C11 mm Hg(lit.)
밀도	0.92 g/mL at 25 °C (lit.)
굴절률	n20/D 1.460
인화점	140 °F
저장 조건	Store below +30°C.
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
pKa(산도 계수)	8.02±0.20(Predicted)
물리적 상태	액체
비중	0.92
색상	맑은 노란색에서 주황색으로
pH	12 (100g/l, H2O, 20℃)
용해도	혼용 가능
BRN	106924
주요 응용	PFAS 테스트
InChI	1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
InChIKey	HUUPVABNAQUEJW-UHFFFAOYSA-N
SMILES	CN1CCC(=O)CC1
NIST	4-Piperidinone, 1-methyl-(1445-73-4)

화학적 성질

clear yellow to orange liquid

안전 및 규제

GHS 분류	DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H314 (10.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 8 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.
규제 정보	Chemical: 4-Piperidinone, 1-methyl-Status: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/225751-Methyl-4-piperidinone: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	May cause irritation[Sigma-Aldrich MSDS] See 1-Benzyl-4-piperidone.
Hazard Classes and Categories	Flam. Liq. 3 (100%)Skin Corr. 1B (10.7%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 1224 3/PG 3
관세 코드	29333999
위험 문구(R)	34-10-36/37/38
위험 표시	C,Xi
안전 문구(S)	23-24/25-37/39-26
포장분류	III
위험 등급	3Flam. Liq. 3
위험 참고 사항	Irritant
저장 분류	3 - Flammable liquids

용도

1-Methyl-4-piperidone, are widely used in artificial fibre industry. They are polymerizable and used as nylon precursors. They have excellent applications as solvents and as intermediates for organic synthesis. They are used in the aqueous carrier medium and amide penetrants in inks and water soluble paints.

제조 및 합성 방법

제조 방법

[JACS (1948) vol 70 p 1820] for the synthesis of 1-methyl-4-piperidone: To a one-liter flask containing 350 ml of 20 % hydrochloric acid was added 86 g. of 1-methyl-3-carbethoxy-4-piperidone hyrdrochloride. After refluxing for one hour, the ferric chloride reagent gave no coloration. The solution was evaporated to dryness on a steam-bath at 10 mm. pressure. The solid product, heated at 100 °C for 4 hours at 0.1 mm and further dried over solid KOH for 24 hours, weighed 57.7 g, m.p. 80 - 120 °C.Although this melting range goes above that of the pure comound 0.45 of crude material dissolved in 90 ml. of hot acetone gave 0.40 g of pure compoundd melting at 93 - 95 °C. Other samples of crude piperidone hydrochloride showed even higher melting points than the one mentioned above, yet this apperently impure material always gave good yields of sharp melting product when recrystallized.