Phenylpyruvic acid
기본 정보
- CAS
156-06-9- 표준 SMILES
O=C(O)C(=O)Cc1ccccc1- InChIKey
BTNMPGBKDVTSJY-UHFFFAOYSA-N- 분자식
- C9H8O3
- 평균 분자량
- 164.16 g/mol
- 단동위원소 질량
- 164.04734411
개요
Keto-phenylpyruvic acid is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a chromogenic compound, a fundamental metabolite and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It is functionally related to a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.
이름 및 식별자
- 우선 이름
- Phenylpyruvic acid
- IUPAC
- 2-oxo-3-phenylpropanoic acid
- 영어명
- 3-Phenylpyruvic acid
- 분자식
- C9H8O3
- 분자량
- 164.16
이름 및 동의어
phenylpyruvic acid156-06-92-Oxo-3-phenylpropanoic acid3-Phenylpyruvic acidbeta-Phenylpyruvic acid3-Phenyl-2-oxopropanoic acidketo-phenylpyruvic acid2-OXO-3-PHENYLPROPIONIC ACIDalpha-ketohydrocinnamic acidDTXSID1042281Benzenepropanoic acid, alpha-oxo-2-Oxo-3-phenylpropanic acid
이름 더 보기
phenylpyruvicL-PHENYLPYRUVICACIDBENZYLGLYOXYLIC ACIDPhenylpyruvicAcid>Pyruvic acid, phenyl-
CHEBI:30851X7CO62M413alpha-oxo-benzenepropanoic acidDTXCID9022281RefChem:861822205-847-1phenylpyruvatePyruvic acid, phenyl-
데이터베이스 식별자
- CAS
156-06-9- PubChem CID
- 997
- DTXSID
DTXSID1042281- ChEMBL
CHEMBL1162488- ChEBI
CHEBI:30851- UNII
- X7CO62M413
- EC Number
- 205-847-1
- Nikkaji
- J11.025F
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 180
실험 및 물리화학적 성질
Chemical ClassesOther Uses -> Food Additives
DrugsPharmaceuticals -> Listed in ZINC15
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
112 mg/mL
Soluble in water
Soluble (in ethanol)
Melting Point154 °C
Physical Description
Pale yellow or white crystalline powder; Hygroscopic; [Alfa Aesar MSDS]
Solid
White crystalline powder
물리화학적 성질
- 녹는점
- 150 · 150-154 °C (lit.)
- 끓는 점
- 299.1 · 299.1±19.0 °C(Predicted)
- 밀도
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- FEMA
- 3892 · 3892 | 2-OXO-3-PHENYLPROPIONIC ACID
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 2.61 · 2.61±0.54(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 밝은 노란색
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 산성 꿀 아몬드 잡초 페놀 그린
- 냄새 유형
- 꿀
- JECFA Number
- 1479 · 1479
- BRN
- 2207312 · 2207312
- 주요 응용
- 청소용품화장품음식 및 음료개인 위생 관리
- InChI
- 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
- InChIKey
- BTNMPGBKDVTSJY-UHFFFAOYSA-N
- SMILES
- OC(=O)C(=O)Cc1ccccc1
- LogP
- 0.54 · 0.54
- NIST
- Benzenepropanoic acid, «alpha»-oxo-(156-06-9)
- EPA
- Phenylpyruvic acid (156-06-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenepropanoic acid, .alpha.-oxo-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, .alpha.-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 2918300090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- F 고인화성물질
- 3-8-10-23
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
Metabolite PathwaysPhenylalanine and Tyrosine Metabolism
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, .alpha.-oxo-: INACTIVE
응용 분야
용도α-Oxobenzenepropanoic Acid is a useful reagent for organic synthesis.
일반 설명Phenylpyruvic acid reduces glucose-6-phosphate dehydrogenase activity without pre-incubation.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway.
관련 반응
71건
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