2-メチルシクロヘキサンカルボン酸

2-Methylcyclohexanecarboxylic acid

HCID 85811CAS 15177-62-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1CCCCC1C(=O)O
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
分子式: C8H14O2
平均分子量: 142.2 g/mol
単同位体質量: 142.09937969

名称と識別子

優先名称: 2-Methylcyclohexanecarboxylic acid
IUPAC: 2-methylcyclohexane-1-carboxylic acid
現地名: 2-メチルシクロヘキサンカルボン酸
英語名: 2-Methyl-1-cyclohexanecarboxylic acid
分子式: C8H14O2
分子量: 142.2

名称と別名

56586-13-12-Methylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 2-methyl-2-Methyl-2-cyclohexanoic acidEINECS 260-272-3AI3-21681RefChem:476018260-272-32-Methyl-1-cyclohexanecarboxylic acid2-methylcyclohexane-1-carboxylic acidMFCD000749072-Methylcyclohexanecarboxylic Acid;

名称をさらに表示

6-メチル-1-シクロヘキサンカルボン酸2-メチルシクロヘキサンカルボン酸2-メチルシクロヘキサン-1-カルボン酸2-メチル-1-シクロヘキサンカルボン酸6-Methyl-1-cyclohexanecarboxylic acid2-Methyl-1-cyclohexanecarboxylic acid,mixture of cis and trans2-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans 99%

EINECS 239-227-7trans-2-Methylcyclohexanecarboxylic acidAI3-33905SCHEMBL301766SCHEMBL5397325SCHEMBL87900932-MethylcyclohexanecarboxylicacidSCHEMBL15415817

データベース識別子

CAS: 15177-62-5、56586-13-1
PubChem CID: 85811
DTXSID: DTXSID10901211
EC Number: 260-272-3
Nikkaji: J267.054B

物性

構造計算による物性

XLogP: 2.3
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: 1
重原子数: 10
形式電荷: 0
複雑度: 131

物理化学的性質

融点: 79 · 79-80 °C
沸点: 241 · 241-242 °C/746 mmHg (lit.)
比重(密度): 1.009 g/mL · 1.009 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4633(lit.)
闪点: 180 °F · 180 °F
貯蔵温度: Store at room temperature
酸解離定数(Pka): 5.43 · 5.43±0.28(Predicted)
外見: liquid
InChI: 1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
SMILES: CC1CCCCC1C(O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.