4-메틸시클로헥산카르복실산

4-Methylcyclohexanecarboxylic acid

HCID 20330CAS 13064-83-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1CCC(C(=O)O)CC1
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
분자식: C8H14O2
평균 분자량: 142.2 g/mol
단동위원소 질량: 142.09937969

이름 및 식별자

우선 이름: 4-Methylcyclohexanecarboxylic acid
IUPAC: 4-methylcyclohexane-1-carboxylic acid
현지명: 4-메틸시클로헥산카르복실산
영어명: 4-Methylcyclohexanecarboxylic acid
분자식: C8H14O2
분자량: 142.2

이름 및 동의어

4-METHYLCYCLOHEXANECARBOXYLIC ACID4331-54-8UNII-PDA15MV7IODTXSID80195822EINECS 224-369-4PDA15MV7IOCyclohexanecarboxylic acid, 4-methyl-RefChem:99862DTXCID20118313224-369-4QTDXSEZXAPHVBI-UHFFFAOYSA-N13064-83-0

이름 더 보기

4-메틸시클로헥산카르복실산4-METHYL-CYCLOHEXANECARBOXYLIC ACIDCyclohexanecarboxylic acid,4-methyl-4-Methylcyclohexanecarboxylic Acid 4-Methyl-1-cyclohexanecarboxylic acid 99%4-Methyl-1-cyclohexanecarboxylic acid 95+%4-METHYL-1-CYCLOHEXANECARBOXYLICACID(CIS+TRANS)4-MethylcyclohexanecarboxylicAcid(cis-andtrans-mixture)>4-Methylcyclohexanecarboxylic acid,mixture of cis and trans

trans-4-Methylcyclohexanecarboxylic acidcis-4-Methylcyclohexanecarboxylic acid934-67-84-methylcyclohexane-1-carboxylic acid4-Methyl-1-cyclohexanecarboxylic acidCYCLOHEXANECARBOXYLIC ACID, 4-METHYL-, TRANS-trans-4-Methyl-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-methyl-, cis-

데이터베이스 식별자

CAS: 13064-83-0、4331-54-8、934-67-8
PubChem CID: 20330
DTXSID: DTXSID80195822
UNII: 70F0I2AMTV、M7DSK28350
EC Number: 213-289-5、224-369-4、235-959-6
Nikkaji: J135.792A、J135.793J、J76.409D

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 123

물리화학적 성질

녹는점: 110 °C · 110 °C
끓는 점: 134 · 134-136 °C/15 mmHg (lit.)
밀도: 1.005 g/mL · 1.005 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.4598(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, DMSO, 메탄올 에 용해됨
산도 계수 (pKa): 4.92 · 4.92±0.10(Predicted)
물리적 상태: 기름
색상: 무색의
InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C)CC1

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Acute Tox. 4 (97.6%)

안전 데이터

wgk: 2
HS 번호: 29162090
risk_code: 22-36
hazard_code: Xn
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Methyl-1-cyclohexanecarboxylic acid was used to investigate the palladium core-porous silica shell-nanoparticles catalyzed hydrogenation of 4-carboxybenzaldehyde (4-CBA) to p-toluic acid. It was also used in the synthesis of substituted cyclohexyl carbonyl chlorides.