3-(4-メトキシフェニル)プロピオン酸

3-(p-Methoxyphenyl)propionic acid

HCID 95750

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基本情報

CAS: 1929-29-9
標準SMILES: COc1ccc(CCC(=O)O)cc1
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: 3-(p-Methoxyphenyl)propionic acid
IUPAC: 3-(4-methoxyphenyl)propanoic acid
現地名: 3-(4-メトキシフェニル)プロピオン酸
英語名: 3-(4-Methoxyphenyl)propionic acid
分子式: C10H12O3
分子量: 180.2

名称と別名

EINECS 217-678-0NSC 51509NSC 33134NSC 134095RefChem:495792217-678-03-(p-methoxyphenyl)propionic acid1929-29-93-(4-Methoxyphenyl)propionic acid3-(4-Methoxyphenyl)propanoic acidBenzenepropanoic acid, 4-methoxy-p-Methoxyhydrocinnamic acid

名称をさらに表示

3-(4-メトキシフェニル)プロピオン酸3-(4-メトキシフェニル)プロパン酸4-メトキシベンゼンプロピオン酸4-メトキシベンゼンプロパン酸4-メトキシヒドロけい皮酸3-(P-メトキシフェニル)プロピオン酸AKOS NCG-0018RARECHEM AL BO 0344TIMTEC-BB SBB0037484-Methoxyphenylpropiinic Acid3-(4-methoxyphenyl)propanoate4-Methoxybenzenepropanoic acid

4-Methoxyhydrocinnamic acidMFCD000027773-(4-Methoxy-phenyl)-propionic acidHydrocinnamic acid, p-methoxy-3-(4-methoxyphenyl)-propionic acidBBL0021593-(4-Methoxyphenyl)propionic acid, 98%EN300-21051

データベース識別子

CAS: 1929-29-9、25173-37-9
PubChem CID: 95750
DTXSID: DTXSID20871855
ChEMBL: CHEMBL1738950
EC Number: 217-678-0
Nikkaji: J149.917C

物性

構造計算による物性

XLogP: 1.9
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 98 · 98-100 °C (lit.)
沸点: 194 °C · 194 °C / 15mmHg
比重(密度): 1.144 · 1.144±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.71 · 4.71±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 1953326 · 1953326
InChI: InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(OC)C=C1
CAS データベース: 1929 · 1929-29-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-(4-Methoxyphenyl)propionic acid(1929-29-9)

化学的性質

化学的特性White tolight beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用3-(4-Methoxyphenyl)propionic acid is a nutrient solution that can be used to inhibit microbial growth by binding to the active site of enzymes such as carbonyl group, formation rate, acidic ph, chlorogenic acids, cinnamic acid derivatives.