Benzenepropanoic acid

HCID 107CAS 501-52-0
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기본 정보

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 물성

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

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 · 2건

1.84

1.91

Food Additives · 2건

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

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)

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

GHS 분류

GHS Classification · 3건

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 · 4건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

화학 및 산업

약리 정보

Tissue LocationsKidney
Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification · 6건

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 · 3건

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

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]

추가 설명

정의ChEBI: A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.

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