3-フェニル酪酸

3-Phenylbutyric acid

HCID 20724CAS 4593-90-2

基本情報

標準SMILES: CC(CC(=O)O)c1ccccc1
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

概要

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.

名称と識別子

優先名称: 3-Phenylbutyric acid
IUPAC: 3-phenylbutanoic acid
現地名: 3-フェニル酪酸
英語名: 3-Phenylbutyric acid
分子式: C10H12O2
分子量: 164.2

名称と別名

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

名称をさらに表示

β-メチルベンゼンプロピオン酸β-メチルベンゼンプロパン酸3-フェニル酪酸3-フェニルブタン酸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-

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

LogP · 2 件

2.18

Melting Point39 - 37 °C

Physical DescriptionSolid

物理化学的性質

融点: 35 · 35-38 °C(lit.)
沸点: 170 · 170-172 °C20 mm Hg(lit.)
比重(密度): 1.515 g/mL · 1.515 g/mL at 25 °C(lit.)
屈折率: 1.516 · 1.5160 (estimate)
闪点: 77 °F · 77 °F
貯蔵温度: -20 °C · Store at -20°C
酸解離定数(Pka): 4.67 · 4.67±0.10(Predicted)
外見: Solid
色: White to off-white
水溶解度: 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
CAS データベース: 4593 · 4593-90-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: 1325
hs_code: 2916399090
risk_code: 36/37/38-10
hazard_code: Xi,F
safety_code: 22-24/25-36-26-16
hazard_class: 4.1
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsMembrane

応用分野

使用3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.

一般的な説明3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene.

上流・下流製品情報

上流原料

クロトン酸ブロモベンゼンテトラヒドロフラン塩酸ブチルリチウム

サプライヤー50 社

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]