4-Isopropylbenzoic Acid (HCID 10820)

개요

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.

이름 및 식별자

우선 이름: 4-Isopropylbenzoic Acid
IUPAC: 4-propan-2-ylbenzoic acid
현지명: 4-이소프로필벤조산
영어명: 4-Isopropylbenzoic acid
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

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

이름 더 보기

4-아이소프로필벤조산4-이소프로필벤조산p-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

LogP · 2건

3.40

3.24

Solubility0.151 mg/mL at 25 °C

Melting Point117 - 118 °C

Physical DescriptionSolid

Ionization Efficiency · 6건

Negative

0.05

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

물리화학적 성질

녹는점: 117 · 117-120 °C (lit.)
끓는 점: 271.8 °C · 271.8°C
밀도: 4 · d4 1.162
굴절률: 1.5198 · 1.5198 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 알코올에 용해됨(lit.)
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.35 · 4.35±0.10(Predicted)
색상: 하얀색
냄새: Very faint, green-woody-spicy odor, resembling sap from wood, yet overall dry
수용성: 난용성
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
NIST: 4 · Benzoic acid, 4-(1-methylethyl)-(536-66-3)
EPA: 4 · 4-Isopropylbenzoic acid (536-66-3)

화학적 성질

white crystalline powder

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

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DH3850500
HS 번호: 29163990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
기존화학 물질: KE-21677
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

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

응용 분야 · 2건

용도액정 재료 및 중간체 및 제약 중간체에 사용.

용도4-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.

제조 방법

생산 방법4-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.