2-메틸-1,3-사이클로펜탄디온

2-Methyl-1,3-cyclopentanedione

HCID 13005CAS 765-69-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
분자식: C6H8O2
평균 분자량: 112.13 g/mol
단동위원소 질량: 112.0524295

이름 및 식별자

우선 이름: 2-Methyl-1,3-cyclopentanedione
IUPAC: 2-methylcyclopentane-1,3-dione
현지명: 2-메틸-1,3-사이클로펜탄디온
영어명: 2-Methyl-1,3-cyclopentanedione
분자식: C6H8O2
분자량: 112.13

이름 및 동의어

2-METHYL-1,3-CYCLOPENTANEDIONE2-Methylcyclopentane-1,3-dione1,3-Cyclopentanedione, 2-methyl-2-Methyl-1,3-cyclopentadioneC9LG5VP01CUNII-C9LG5VP01CEINECS 212-153-2EC 212-153-2NSC-544582-Methyl cyclopentane-1,3-dioneDTXSID30227309NSC 54458

이름 더 보기

2-메틸-1,3-사이클로펜탄디온2-Methyl-1-1,3-cycLMETHYLCYCLE-D2-Methylcyclopentan-1,3-dion2-METHYLCYCLOPENTAN-1,3-DIONE2-Methyl-1,3-dioxocyclopentane

RefChem:87964DTXCID80149800HXZILEQYFQYQCE-UHFFFAOYSA-N765-69-5MFCD000014062-Methyl-cyclopentane-1,3-dioneNSC54458ghl.PD_Mitscher_leg0.841

데이터베이스 식별자

CAS: 765-69-5
PubChem CID: 13005
DTXSID: DTXSID30227309
ChEMBL: CHEMBL363186
UNII: C9LG5VP01C
EC Number: 212-153-2
Nikkaji: J110.437C

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 121

물리화학적 성질

녹는점: 212 · 212-215 °C (lit.)
끓는 점: 213 °C · 213°C (estimate)
밀도: 1.0795 · 1.0795 (rough estimate)
굴절률: 1.455 · 1.4550 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 뜨거운 메탄올에 대한 용해도(거의 투명함).
산도 계수 (pKa): 10.83 · 10.83±0.20(Predicted)
물리적 상태: 결정성 분말
색상: 밝은 베이지부터 황갈색까지
수소이온지수(pH): 2.95 at · 2.95 at 24.7℃ and 10g/L
BRN: 1237255 · 1237255
InChI: 1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
SMILES: CC1C(=O)CCC1=O
LogP: -0.8 at · -0.8 at 30℃ and pH7.66
NIST: 1 · 1,3-Cyclopentanedione, 2-methyl-(765-69-5)

화학적 성질

LIGHT BEIGE TO TAN CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 1,3-Cyclopentanedione, 2-methyl-

Status: Active Update: 14-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16310

1,3-Cyclopentanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesEye Irrit. 2A (99.1%)

안전 데이터

wgk: 3
HS 번호: 29142900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.

상·하류 제품 정보

상류 원료

하류 제품

2-[2-(6-methoxytetralin-1-ylidene)-ethyl]-2-methylcyclopentane-1,3-dione

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

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