3-Phenylbutyric acid

HCID 20724CAS 4593-90-2

기본 정보

표준 SMILES: CC(CC(=O)O)c1ccccc1
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

개요

3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.

이름 및 식별자

우선 이름: 3-Phenylbutyric acid
IUPAC: 3-phenylbutanoic acid
영어명: 3-Phenylbutyric acid
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

3-Phenylbutanoic acid3-PHENYLBUTYRIC ACID4593-90-2DTXSID10863421RefChem:95326DTXCID00812044224-987-4beta-Phenylbutyric acid3-PhenylbutyrateMFCD000027253-phenylbutanoatebeta-Methylhydrocinnamic acid

이름 더 보기

3-PhenylbutyrsaeureRARECHEM AL BE 0683(/-)-3-PHENYLBUTYRIC ACID3-PHENYLBUTYRIC ACID 99%BETA-PHENYL-N-BUTYRIC ACID(+/-)-3-phenylbutyric acidb-methyl benzenepropanoic acidBenzenepropanoic acid, b-methyl-

.beta.-Phenyl-n-butyric acidbeta-Methylbenzenepropanoic acidBenzenepropanoic acid, .beta.-methyl-772-17-83-Phenylbutanoic acid #b-Phenylbutyratebeta-PhenylbutyrateBenzenepropanoic acid, beta-methyl-

데이터베이스 식별자

CAS: 4593-90-2、772-17-8
PubChem CID: 20724
DTXSID: DTXSID10863421
ChEMBL: CHEMBL2205242
ChEBI: CHEBI:166657
EC Number: 224-987-4
Nikkaji: J80.857A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 148

실험 및 물리화학적 성질

LogP · 2건

2.18

Melting Point39 - 37 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 35 · 35-38 °C(lit.)
끓는 점: 170 · 170-172 °C20 mm Hg(lit.)
밀도: 1.515 g/mL · 1.515 g/mL at 25 °C(lit.)
굴절률: 1.516 · 1.5160 (estimate)
인화점: 77 °F · 77 °F
저장 조건: -20 °C · Store at -20°C
산도 계수 (pKa): 4.67 · 4.67±0.10(Predicted)
물리적 상태: Solid
색상: White to off-white
수용성: 9.254 g/L · 9.254g/L(30℃)
BRN: 2044322 · 2044322
InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(C)CC(=O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

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 34 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: 1325
HS 번호: 2916399090
risk_code: 36/37/38-10
hazard_code: Xi,F
safety_code: 22-24/25-36-26-16
포장분류: III
위험 등급: 4.1
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야

용도3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.

일반 설명3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene.

상·하류 제품 정보

상류 원료

공급사50 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

Syntechem Co.,Ltd[email protected]

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