Acetonedicarboxylic acid (HCID 68328)

이름 및 식별자

우선 이름: Acetonedicarboxylic acid
IUPAC: 3-oxopentanedioic acid
현지명: 베타-케토글루타르산
영어명: 1,3-Acetonedicarboxylic acid
분자식: C5H6O5
분자량: 146.1

이름 및 동의어

3-oxopentanedioic acid3-Oxoglutaric acidAcetonedicarboxylic acidPentanedioic acid, 3-oxo-beta-KETOGLUTARIC ACIDUNII-IH7P7WO21PIH7P7WO21PEINECS 208-797-9.BETA.-KETOGLUTARIC ACIDDTXSID2060252EC 208-797-9ACETONEDICARBOXYLIC ACID [MI]

이름 더 보기

베타-케토글루타르산ACETONE-1,3-DICARBOXYLIC ACIDACETONEDIACETIC ACIDBETA-OXOGLUTARIC ACID4-oxo-1,7-heptanedioic acid,3-Acetonedicarboxylic acid1,3-Acetonedicarboxylic acid,96%

3Oxoglutaric acid3Ketoglutaric acidbetaKetoglutaric acid3oxopentanedioic acidPentanedioic acid, 3oxoRefChem:1090041,3Acetonedicarboxylic acidDTXCID2041626

데이터베이스 식별자

CAS: 542-05-2
PubChem CID: 68328
DTXSID: DTXSID2060252
ChEBI: CHEBI:88950
UNII: IH7P7WO21P
EC Number: 208-797-9
Nikkaji: J15.072J

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 91.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 153

실험 및 물리화학적 성질

Melting Point138 °C

Physical Description · 2건

Solid; [Merck Index] Off-white hygroscopic powder; [Acros Organics MSDS]

Solid

물리화학적 성질

녹는점: 133 °C · 133 °C (dec.) (lit.)
끓는 점: 185.67 °C · 185.67°C (rough estimate)
밀도: 1.2821 · 1.2821 (rough estimate)
증기압: 0.005 Pa · 0.005Pa at 25℃
굴절률: 1.392 · 1.3920 (estimate)
저장 조건: -20 °C · -20°C
용해도: DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): pK (25°) 3.10
색상: 하얀색
수용성: 녹는
Merck: 14 · 14,68
BRN: 1447081 · 1447081
안정성: 솔루션이 불안정함
InChI: 1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2
InChIKey: OXTNCQMOKLOUAM-UHFFFAOYSA-N
SMILES: [O-]C(=O)CC(=O)CC(=O)[O-]
LogP: -0.5 at · -0.5 at 30℃
EPA: 3 · Pentanedioic acid, 3-oxo- (542-05-2)

화학적 성질

white to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 13.3% (2 of 15) of reports.

Warning

H315 (86.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 15 reports by companies.；There are 2 notifications provided by 13 of 15 reports by companies with hazard statement code(s).；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.

유해성 정보

Regulatory Information · 3건

Chemical: Pentanedioic acid, 3-oxo-

Status: Cease Manufacture Update: 22-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10969；Status: Active Update: 19-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24040

Pentanedioic acid, 3-oxo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay explode if heated under confinement; A skin and strong eye irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (86.7%)；Eye Irrit. 2 (86.7%)

규제 정보

Regulatory Information · 3건

Chemical: Pentanedioic acid, 3-oxo-

Status: Cease Manufacture Update: 22-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10969；Status: Active Update: 19-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24040

Pentanedioic acid, 3-oxo-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29183000
risk_code: 44-36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36
기존화학 물질: KE-27591
F 고인화성물질: 3
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed in organic synthesis; [Merck Index]

General Manufacturing InformationPentanedioic acid, 3-oxo-: ACTIVE

응용 분야

용도β-Ketoglutaric Acid is used in the synthesis of benzodiazepine derivatives. Also used in the synthesis of orally available hepatitis C virus polymerase inhibitors.

상·하류 제품 정보

상류 원료

LIMONIN(SH)발연황산

하류 제품

Diethyl 1,3-acetonedicarboxylate (+/-)-exo-6-Hydroxytropinone 3,6-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octane-6-acetate N-이소프로필노르트로피닐A하이드록시메틸)페닐아세테이트 Tropinone 엔도-8-이소프로필-8-아자비시클로[3.2.1]옥탄-3-올 8-이소프로필-8-아자비시클로[3.2.1]옥트-3-일엔도-(±)-포르밀페닐아세테이트 트로필A오르멀페닐아세테이트 엑소-3-Boc-아미노트로판 8-이소프로필-8-아자비시클로[3.2.1]옥탄-3-온 3-AMINO-8-BENZYL-8-AZABICYCLO[3.2.1]OCTANE (3-EXO)-6-ACETHYOXY-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

연결된 노트

불러오는 중…

베타-케토글루타르산

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