4-Tert-butylcyclohexane-1-carboxylic acid (HCID 136759)

이름 및 식별자

우선 이름: 4-Tert-butylcyclohexane-1-carboxylic acid
IUPAC: 4-tert-butylcyclohexane-1-carboxylic acid
영어명: 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID
분자식: C11H20O2
분자량: 184.28

이름 및 동의어

4-tert-Butylcyclohexane-1-carboxylic acidcis-4-tert-Butylcyclohexanecarboxylic acidRefChem:526870611-163-8678-174-8943-29-35451-55-8trans-4-tert-Butylcyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid943-28-2trans-4-(tert-Butyl)cyclohexanecarboxylic acid4-(tert-butyl)cyclohexanecarboxylic acid

이름 더 보기

4-tert-butyl-1-cyclohexanecarboxylic acid4-tert-Butylcyclohexanecarboxylic acid 99%4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLIC ACID4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS+TRANS)Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-4-tert-Butylcyclohexanecarboxylic acid, predomintly trans4-tert-butylcyclohexanecarboxylic acid, predominantly trans4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS- AND TRANS- MIXTURE)

trans-4-tert-Butylcyclohexanoic acidCis-4-(tert-butyl)cyclohexanecarboxylic acidMFCD00042622MFCD00466237MFCD08276286Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylicacid, 4-(1,1-dimethylethyl)-, cis-Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, trans-

데이터베이스 식별자

CAS: 5451-55-8、943-28-2、943-29-3
PubChem CID: 136759
DTXSID: DTXSID70241408
ChEBI: CHEBI:87689
EC Number: 611-163-8、678-174-8、678-217-0
Nikkaji: J139.824E、J139.825C、J236.185J

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 183

물리화학적 성질

녹는점: 148 °C · 148 °C (lit.)
끓는 점: 282.9 · 282.9±8.0 °C(Predicted)
밀도: 0.996 · 0.996±0.06 g/cm3(Predicted)
저장 조건: 30 °C · Store below +30°C.
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.92 · 4.92±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2043187 · 2043187
InChI: InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey: QVQKEGYITJBHRQ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C(C)(C)C)CC1

화학적 성질

WHITE FINE CRYSTALS OR CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): 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 5 reports by companies from 2 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.

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Hazard Classes and Categories · 3건

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

규제 정보

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

안전 데이터

wgk: 3
HS 번호: 2916200090
risk_code: 36/37/38
safety_code: 26-36/37/39
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide.

일반 설명delta pKa between the two stereoisomers of 4-tert-butylcyclohexanecarboxylic acid has been studied using 1H and 13C NMR. Preparation of cis- and trans-4-tert- butylcyclohexanecarboxylic acid has been reported.