하이드록시신나믹애씨드
Benzenepropanoic acid
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
501-52-0- 표준 SMILES
O=C(O)CCc1ccccc1- InChIKey
XMIIGOLPHOKFCH-UHFFFAOYSA-N- 분자식
- C9H10O2
- 평균 분자량
- 150.17 g/mol
- 단동위원소 질량
- 150.06807956
개요
3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a plant metabolite and a human metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-phenylpropionate.
이름 및 식별자
- 우선 이름
- Benzenepropanoic acid
- IUPAC
- 3-phenylpropanoic acid
- 현지명
- 하이드록시신나믹애씨드
- 영어명
- 3-Phenylpropionic acid
- 분자식
- C9H10O2
- 분자량
- 150.17
이름 및 동의어
hydrocinnamic acid3-phenylpropionic acid501-52-0Benzenepropanoic acidDihydrocinnamic acidBenzenepropionic acid3-Phenyl propionic acid3-Phenyl-propionic acidFEMA No. 2889DTXSID20470645Q445IN5CUNSC-9272
이름 더 보기
하이드록시신나믹애씨드3-페닐프로피온산HYDROXYCINNAMIC ACIDFEMA 2889hydrocinnamicNSC 9272Hydrocinamic acid
DTXCID0027064CHEBI:28631RefChem:789007207-924-53-Phenylpropanoic acidBenzylacetic acidBETA-PHENYLPROPIONIC ACIDPhenylpropanoic acid
데이터베이스 식별자
- CAS
501-52-0- PubChem CID
- 107
- DTXSID
DTXSID2047064- ChEMBL
CHEMBL851- ChEBI
CHEBI:28631- UNII
- 5Q445IN5CU
- EC Number
- 207-924-5
- Nikkaji
- J2.601H
물성
구조 계산 물성보충 중
- XLogP
- 1.8
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesAngular frequency
FragrancesFragrance Ingredient (3-Phenylpropionic acid) -> IFRA transparency List
LogP
1.84
1.91
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Flavoring AgentsEU Flavoring substances
Solubility
5.9 mg/mL
slightly soluble in water; soluble in oils
moderately soluble (in ethanol)
Boiling Point
280.00 °C. @ 760.00 mm Hg
280 °C
Melting Point45 - 48 °C
Physical Description
White solid; [Merck Index] Off-white or white crystalline powder; [Alfa Aesar MSDS]
Solid
White crystalline solid, faint, sweet, somewhat balsamic and coumarin-like odour
Dissociation Constants4.66 (at 18 °C)
물리화학적 성질
- 녹는점
- 45 · 45-48 °C (lit.)
- 끓는 점
- 280 °C · 280 °C (lit.)
- 밀도
- 1.071 g/mL · 1.071 g/mL at 25 °C (lit.)
- 증기압
- 0.356 Pa · 0.356Pa at 25℃
- FEMA
- 2889 · 2889 | 3-PHENYLPROPIONIC ACID
- 굴절률
- 1.5408 · 1.5408 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 50 mg/mL, · 에탄올: 용해성50mg/mL, 투명, 무색 내지 희미한 노란색
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 4.66 · 4.66(at 25℃)
- Specific Gravity
- 1.071 · 1.071
- 색상
- 투명한 노란색에서 황록색까지
- 냄새
- 1 % · 디프로필렌 글리콜 중 1.00%. 달콤한 지방 로즈 머스크 계피
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 수용성
- 물에 용해됨
- Merck
- 14 · 14,4784
- JECFA Number
- 646 · 646
- BRN
- 907515 · 907515
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- InChI
- 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- InChIKey
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccccc1
- LogP
- 1.153 at · 1.153 at 25℃
- NIST
- 3 · 3-Phenylpropanoic acid(501-52-0)
- EPA
- Hydrocinnamic acid (501-52-0)
화학적 성질
3-Phenylpropionic acid has a faint, sweet odor, somewhat balsamic and coumarin-like with a mildly sweet-sour, vanilla-like taste.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 95.6% (238 of 249) of all reports.
Not Classified
Aggregated GHS information provided per 249 reports by companies from 8 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzenepropanoic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 21-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33212
3-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 1,202 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Cinnamic aldehyde.
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA8600000
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsKidney
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid: ACTIVE
응용 분야
출처Reported found in raspberry, guava fruit, Vitis vinifera L., papaya, strawberry fruit, cinnamon, cassia leaf, cheddar cheese, cocoa, beer, cognac, white wine, red wine, special wine, rose apple, mushroom, cloudberry, Boletus edulis, fresh mango, licorice and labdanum.
용도Used in the compositions for the treatment of blood disorders using α-methylhydrocinnamic acid.Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.
일반 설명Hydrocinnamic acid forms complexes with uranium(VI) and has been investigated in aqueous solution by attenuated total reflection fourier transform infrared spectroscopy. Hydrocinnamic acids are the major rhizospheric compounds with known growth regulatory activity.
제조 방법
By reduction of cinnamic acid using sodium amalgam.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.
관련 반응
154건
화합물 노트
불러오는 중…