에틸4-메틸-2-시클로헥사논-1-카르복실레이트
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
기본 정보
- CAS
13537-82-1- 표준 SMILES
CCOC(=O)C1CCC(C)CC1=O- InChIKey
FFVHHWOJYFCNJP-UHFFFAOYSA-N- 분자식
- C10H16O3
- 평균 분자량
- 184.23 g/mol
- 단동위원소 질량
- 184.10994437
이름 및 식별자
- 우선 이름
- Ethyl 4-methyl-2-oxocyclohexanecarboxylate
- IUPAC
- ethyl 4-methyl-2-oxocyclohexane-1-carboxylate
- 현지명
- 에틸4-메틸-2-시클로헥사논-1-카르복실레이트
- 영어명
- Ethyl 4-methyl-2-cyclohexanone-1-carboxylate
- 분자식
- C10H16O3
- 분자량
- 184.23
이름 및 동의어
13537-82-1Ethyl 4-methyl-2-oxocyclohexanecarboxylateEthyl 4-methyl-2-cyclohexanone-1-carboxylateW2M3GXD5L3Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl esterEINECS 236-910-1NSC-842132-CARBETHOXY-5-METHYLCYCLOHEXANONEAI3-18159NSC 842134-METHYL-2-OXOCYCLOHEXANECARBOXYLIC ACID ETHYL ESTER2-ETHOXYCARBONYL-5-METHYLCYCLOHEXANONE
이름 더 보기
에틸4-메틸-2-시클로헥사논-1-카르복실레이트ETHYL 4-METHYL-2-OXO-1-CYCLOHEXANECARBOXYLATEethyl4-?methyl-?2-?oxocyclohexane-?1-?carboxylate2-Oxo-4-methylcyclohexanecarboxylic acid ethyl ester
5-METHYL-2-ETHOXYCARBONYLCYCLOHEXANONERefChem:138778236-910-1ethyl 4-methyl-2-oxocyclohexane-1-carboxylateMFCD00001632Ethyl-4-methyl-2-cyclohexanone-1-carboxylate(4R)-Ethyl 4-methyl-2-oxocyclohexanecarboxylate(4S)-Ethyl 4-methyl-2-oxocyclohexanecarboxylate
데이터베이스 식별자
- CAS
13537-82-1- PubChem CID
- 98162
- DTXSID
DTXSID60928978- UNII
- W2M3GXD5L3
- EC Number
- 236-910-1
- Nikkaji
- J241.179B
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 210
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester) -> IFRA transparency List
물리화학적 성질
- 녹는점
- 53 · 53-54 °C
- 끓는 점
- 128 · 128-132 °C/32 mmHg (lit.)
- 밀도
- 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
- 증기압
- 28 Pa · 28Pa at 25℃
- 굴절률
- 20 · n20/D 1.473(lit.)
- 인화점
- 230 °F · >230 °F
- 산도 계수 (pKa)
- 12.09 · 12.09±0.40(Predicted)
- 수용성
- 2.56 g/L · 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
- 4.36 at · 4.36 at 30℃
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H317 (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.
유해성 정보
Regulatory Information
Chemical: Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester
Status: Active Update: 11-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27448
Hazard Classes and CategoriesSkin Sens. 1B (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2918300090
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use ClassificationFragrance Ingredients
응용 분야
용도Reactant involved in:• ;Hydroxylation / oxidative chlorination with hydrogen peroxide1• ;Heterocyclization2• ;Cyclization of generated dianions followed by dehydrogenation3• ;Palladium-catalyzed isomerization4• ;Regioselective cyclizations5• ;Vinylogous Michael reactions6
관련 반응
4건
화합물 노트
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