기본 정보
- 표준 SMILES
O=C(O)C(O)Cc1ccccc1- InChIKey
VOXXWSYKYCBWHO-UHFFFAOYSA-N- 분자식
- C9H10O3
- 평균 분자량
- 166.17 g/mol
- 단동위원소 질량
- 166.06299418
개요
3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.
이름 및 식별자
- 우선 이름
- (+-)-3-Phenyllactic acid
- IUPAC
- 2-hydroxy-3-phenylpropanoic acid
- 영어명
- DL-beta-Phenyllactic acid
- 분자식
- C9H10O3
- 분자량
- 166.18
이름 및 동의어
828-01-33-Phenyllactic acid(+-)-3-Phenyllactic acidSC6T4O59BKCHEBI:25998DTXSID30862436RefChem:905498DTXCID70204179212-580-4DL-3-Phenyllactic acid2-Hydroxy-3-phenylpropanoic acidDL-beta-Phenyllactic acid
이름 더 보기
Phenyllactic acidDL-β-Phenyllactic acid3-Phenyl-2-hydroxypropanoic acidBa-2653Ai3-50440Einecs 212-580-43-phenyllacticaci(RS)-Phenyllactic acid
2-Hydroxy-3-phenylpropionic acid2-hydroxy-3-phenyl-propionic acidbeta-Phenyllactic acidDL-b-Phenyllactic acidL(-)-3-Phenyllactic acidBenzenepropanoic acid, alpha-hydroxy-MFCD00065928DL-Phenyllactic acid
데이터베이스 식별자
- CAS
828-01-3- PubChem CID
- 3848
- DTXSID
DTXSID30862436- ChEMBL
CHEMBL1778420- ChEBI
CHEBI:25998- UNII
- SC6T4O59BK
- EC Number
- 212-580-4
- Nikkaji
- J10.217B、J2.433.036B、J2.433.037K
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 150
실험 및 물리화학적 성질
LogP1.83
Melting Point98 °C
Physical DescriptionSolid
Collision Cross Section137.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 95 · 95-98 °C
- 끓는 점
- 254.38 °C · 254.38°C (rough estimate)
- 밀도
- 1.265 · 1.265
- 굴절률
- 1.5286 · 1.5286 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 아세토니트릴(약간), DMSO(약간)에 용해됨
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 3.72 · 3.72±0.10(Predicted)
- 색상
- 회백색
- BRN
- 2209791 · 2209791
- InChI
- 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
- InChIKey
- VOXXWSYKYCBWHO-UHFFFAOYSA-N
- SMILES
- OC(Cc1ccccc1)C(O)=O
- LogP
- 0.25 · 0.250 (est)
- EPA
- 3 · 3-Phenyllactic acid (828-01-3)
화학적 성질
Off-white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29181990
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsPlacenta
용도 및 제조
General Manufacturing InformationBenzenepropanoic acid, .alpha.-hydroxy-: INACTIVE
응용 분야
용도Reagent involved in biological studies of:Enantioselectivity of lipase in transesterificationOxidation by glycolate oxidase and catalase
상·하류 제품 정보
하류 제품
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추가 설명
정의ChEBI: A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group.
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