에틸4-메틸-2-시클로헥사논-1-카르복실레이트

Ethyl 4-methyl-2-oxocyclohexanecarboxylate

HCID 98162CAS 13537-82-1

부분 구조 검색 유사 구조 찾기

기본 정보

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 Å²
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

GHS 분류

GHS Classification · 4건

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 · 2건

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 · 1건

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