에틸4-메틸-2-시클로헥사논-1-카르복실레이트

에틸4-메틸-2-시클로헥사논-1-카르복실레이트 · Ai3-18159 · NSC 84213 · Einecs 236-910-1 · 2-Carbethoxy-5-methylcyclohexanone · ethyl 4-methyl-2-oxocyclohexanecarboxylate · Ethyl 4-methyl-2-cyclohexanone-1-carboxylate · ETHYL 4-METHYL-2-OXO-1-CYCLOHEXANECARBOXYLATE

https://huagongshe.com/ko/chemical/98162

식별자 및 물리적 특성

CAS No.	13537-82-1
분자식	C10H16O3
평균 분자량	184.23 g/mol
단동위원소 질량	184.10994437 g/mol
SMILES	CCOC(=O)C1CCC(C)CC1=O
InChIKey	FFVHHWOJYFCNJP-UHFFFAOYSA-N
PubChem CID	98162
EC No.	236-910-1
DTXSID	DTXSID60928978
현지명	에틸4-메틸-2-시클로헥사논-1-카르복실레이트

화학 및 물리적 성질

XLogP	1.9
극성 표면적	43.4
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	13
형식 전하	0
복잡도	210
향료	Fragrance Ingredient (Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester) -> IFRA transparency List
녹는점	53-54 °C
끓는 점	128-132 °C/32 mmHg (lit.)
밀도	1.045 g/mL at 25 °C (lit.)
증기압	28Pa at 25℃
굴절률	n20/D 1.473(lit.)
인화점	>230 °F
pKa(산도 계수)	12.09±0.40(Predicted)
용해도	2.56g/L at 20℃
InChI	1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3
InChIKey	FFVHHWOJYFCNJP-UHFFFAOYSA-N
SMILES	CCOC(=O)C1CCC(C)CC1=O
LogP(분배 계수)	4.36 at 30℃

안전 및 규제

GHS 분류	WarningH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
규제 정보	Chemical: Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl esterStatus: Active Update: 11-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27448
Hazard Classes and Categories	Skin Sens. 1B (100%)
수질 위해 등급(WGK)	3
관세 코드	2918300090
저장 분류	10 - Combustible liquids

용도

Reactant involved in:• ;Hydroxylation / oxidative chlorination with hydrogen peroxide1• ;Heterocyclization2• ;Cyclization of generated dianions followed by dehydrogenation3• ;Palladium-catalyzed isomerization4• ;Regioselective cyclizations5• ;Vinylogous Michael reactions6