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

名称と識別子

優先名称: 4-Tert-butylcyclohexane-1-carboxylic acid
IUPAC: 4-tert-butylcyclohexane-1-carboxylic acid
現地名: 4-tert-ブチルシクロヘキサンカルボン酸 (cis-, trans-混合物)
英語名: 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID
分子式: C11H20O2
分子量: 184.28

名称と別名

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

名称をさらに表示

4-tert-ブチルシクロヘキサンカルボン酸 (cis-, trans-混合物)4-tert-ブチルシクロヘキサンカルボン酸4-(1,1-ジメチルエチル)シクロヘキサンカルボン酸(CIS,TRANS混合 1:1)4-TERT-ブチルシクロヘキサンカルボン酸(CIS,TRANS混合 1:1)4-tert-ブチルシクロヘキサン-1-カルボン酸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-

データベース識別子

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

物性

構造計算による物性

XLogP: 3.3
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: 13
形式電荷: 0
複雑度: 183

物理化学的性質

融点: 148 °C · 148 °C (lit.)
沸点: 282.9 · 282.9±8.0 °C(Predicted)
比重(密度): 0.996 · 0.996±0.06 g/cm3(Predicted)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.92 · 4.92±0.10(Predicted)
色: White to Almost white
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
CAS データベース: 5451 · 5451-55-8(CAS DataBase Reference)

化学的性質

化学的特性WHITE FINE CRYSTALS OR CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

Hazard Classes and Categories · 3 件

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

法規制情報

Regulatory InformationStatus: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301

安全データ

wgk: 3
hs_code: 2916200090
risk_code: 36/37/38
化審法: (3)-3723
safety_code: 26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-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.

一般的な説明delta 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.