4-Isopropylbenzoic Acid (HCID 10820)

概要

P-cumic acid is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.

名称と識別子

優先名称: 4-Isopropylbenzoic Acid
IUPAC: 4-propan-2-ylbenzoic acid
現地名: クミン酸
英語名: 4-Isopropylbenzoic acid
分子式: C10H12O2
分子量: 164.2

名称と別名

4-Isopropylbenzoic acid536-66-3Cuminic acidCUMIC ACIDp-Isopropylbenzoic acid4-(1-Methylethyl)benzoic acid4-(propan-2-yl)benzoic acidBenzoic acid, 4-(1-methylethyl)-4-propan-2-ylbenzoic acid6LP0WTM1JBNSC-1907DTXSID6060210

名称をさらに表示

クミン酸p-イソプロピル安息香酸4-イソプロピル安息香酸p-クミン酸P-ISO-プロピル安息香酸ｐイソプロピル安息香酸4-(1-メチルエチル)安息香酸p-cumicacip-Cuminic acidCuminicAcid>RARECHEM AL BO 0601p-isopropyl-benzoicaci4-Lsopropylbenzoic acid

RefChem:579534DTXCID6041476CHEBI:23412208-642-5p-cumic acidBenzoic acid, p-isopropyl-4-Isopropyl benzoic acidMFCD00002564

データベース識別子

CAS: 536-66-3
PubChem CID: 10820
DTXSID: DTXSID6060210
ChEMBL: CHEMBL116158
ChEBI: CHEBI:28122
UNII: 6LP0WTM1JB
EC Number: 208-642-5
Nikkaji: J6.354A

物性

構造計算による物性

XLogP: 3.4
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: 2
重原子数: 12
形式電荷: 0
複雑度: 155

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP · 2 件

3.40

3.24

Solubility0.151 mg/mL at 25 °C

Melting Point117 - 118 °C

Physical DescriptionSolid

Ionization Efficiency · 6 件

Negative

0.05

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

物理化学的性質

融点: 117 · 117-120 °C (lit.)
沸点: 271.8 °C · 271.8°C
比重(密度): 4 · d4 1.162
屈折率: 1.5198 · 1.5198 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アルコール: 可溶(lit.)
外見: 結晶性粉末
酸解離定数(Pka): 4.35 · 4.35±0.10(Predicted)
色: 白い
臭い (Odor): Very faint, green-woody-spicy odor, resembling sap from wood, yet overall dry
水溶解度: 難溶性
Merck: 14 · 14,2618
InChI: 1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N
SMILES: CC(C)c1ccc(cc1)C(O)=O
CAS データベース: 536 · 536-66-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-(1-methylethyl)-(536-66-3)
EPAの化学物質情報: 4 · 4-Isopropylbenzoic acid (536-66-3)

化学的性質

化学的特性white crystalline powder

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 4-(1-methylethyl)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DH3850500
hs_code: 29163990
risk_code: 36/37/38-20/21/22
化審法: (3)-1338
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

General Manufacturing InformationBenzoic acid, 4-(1-methylethyl)-: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用4-Isopropylbenzoic acid (cuminic acid) was used in the synthesis of three new triorganotin carboxylates bearing methyl, butyl and phenyl substituents at tin, respectively. The products were fully characterized by spectroscopic and thermal techniques, with regard to the coordination number of tin atom, in solution and in the solid state.

調製方法

4-Isopropylbenzoic acid is produced 1) by oxidation of Cuminic aldehyde (evt. in the presence of water). 2) by oxidation of para-Cymene under alkaline or acid conditions.