기본 정보
- 표준 SMILES
CC(=O)CC(=O)O- InChIKey
WDJHALXBUFZDSR-UHFFFAOYSA-N- 분자식
- C4H6O3
- 평균 분자량
- 102.09 g/mol
- 단동위원소 질량
- 102.03169405
개요
Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a 3-oxo fatty acid and a ketone body. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
이름 및 식별자
- 우선 이름
- Acetoacetic Acid
- IUPAC
- 3-oxobutanoic acid
- 영어명
- Acetoacetic Acid
- 분자식
- C4H6O3
- 분자량
- 102.09
이름 및 동의어
acetoacetic acid3-oxobutanoic acid541-50-43-oxobutyric acidbeta-ketobutyric aciddiacetic acidButanoic acid, 3-oxo-3-Ketobutyric acid3-oxo-butanoic acid3-ketobutanoic acid4ZI204Y1MCCHEBI:15344
이름 더 보기
ACETOACETATE3-oxobutanateacetoaceticaci
DTXSID00202441RefChem:5508DTXCID001249323-ketobutyrateAcetoacitic acidacetylacetic aciddiacetate3-OXO-BUTYRIC ACID
데이터베이스 식별자
- CAS
541-50-4- PubChem CID
- 96
- DTXSID
DTXSID00202441- ChEMBL
CHEMBL1230762- ChEBI
CHEBI:15344- UNII
- 4ZI204Y1MC
- Nikkaji
- J4.508J
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 95.1
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Solubility1000 mg/mL at 20 °C
Boiling Point237.00 to 239.00 °C. @ 760.00 mm Hg
Melting Point36.5 °C
Physical DescriptionSolid
Dissociation Constants3.59 (at 0 °C)
물리화학적 성질
- 녹는점
- 36 · 36-37°
- 끓는 점
- 131.37 °C · 131.37°C (rough estimate)
- 밀도
- 1.1717 · 1.1717 (rough estimate)
- 굴절률
- 1.454 · 1.4540 (estimate)
- 산도 계수 (pKa)
- 3.58 · 3.58(at 18℃)
- 수소이온지수(pH)
- 3.4 · 3.4(1 mM solution);2.83(10 mM solution);2.3(100 mM solution)
- 수용성
- 2 O, · sol H2O, alcohol
- LogP
- -0.467 · -0.467 (est)
안전 및 규제
안전 데이터
- ridadr
- 1759
- 포장분류
- III
- 위험 등급
- 8
화학 및 산업
약리 정보
Tissue LocationsFibroblasts
Cellular LocationsCytoplasm
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
응용 분야
용도In organic syntheses.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
Wuhan Konberd Biotech Co., Ltd+undefined-18986093962 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
上海渤腾医药科技有限公司13524892556 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
山东博洛达生物科技有限公司0531-68659041 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
深圳卓越生物医药科技有限公司0755-26050679 18318671572 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
河南伊诺凯新材料有限公司15764055027 15764055027 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
南京麦瑞米生物技术有限公司025-87782433 18021532344 · [email protected]
上海研易宝医药科技有限公司13661744693 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
深圳博泰尔生物技术有限公司13316949107 13316968096 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Gihi Chemicals Co., Limited+86-0571-86217390 +86-18058761490 · [email protected]
Shanghai Hongle Biotechnology Co., Ltd+86-13472573725 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
추가 설명
정의ChEBI: Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
관련 반응
97건
연결된 노트
불러오는 중…