基本情報
- CAS
565-75-3- 標準SMILES
CC(C)C(C)C(C)C- InChIKey
RLPGDEORIPLBNF-UHFFFAOYSA-N- 分子式
- C8H18
- 平均分子量
- 114.23 g/mol
- 単同位体質量
- 114.14085057
概要
2,3,4-trimethylpentane is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a nephrotoxic agent and a mammalian metabolite. It is a volatile organic compound and an alkane.
名称と識別子
- 優先名称
- 2,3,4-Trimethylpentane
- IUPAC
- 2,3,4-trimethylpentane
- 現地名
- 2,3,4-トリメチルペンタン
- 英語名
- 2,3,4-Trimethylpentane
- 分子式
- C8H18
- 分子量
- 114.23
名称と別名
2,3,4-TRIMETHYLPENTANE565-75-3Pentane, 2,3,4-trimethyl-2,3,4-Trimethyl-pentaneWOJ1QVR6OANSC-24846DTXSID6060343CHEBI:165735RefChem:81340DTXCID1042079209-292-6Pentane,3,4-trimethyl-
名称をさらに表示
2,3,4-トリメチルペンタン2,3,4-トリメチルペンタン, IN METHANOL (1000ΜG/ML)2,3,4-トリメチルペンタン, 99%Tivozanib Impurity 52,3,4-trimethyl-pentan(CH3)2CHCH(CH3)CH(CH3)22,3,4-Trimethylpentane >2,3,4-Trimethylpentane,>99%2,3,4-Trimethylpentane, ≥ 99.0%2,3,4-Trimethylpentane in methanol2,3,4-TRIMETHYLPENTANE ISO 9001：2015 REACH
MFCD000089244-01-00-00446 (Beilstein Handbook Reference)2,3,4-Trimethylpentane Solution in Methanol, 1000ug/mLUNII-WOJ1QVR6OAEINECS 209-292-6NSC 24846BRN 1696869NSC24846
データベース識別子
- CAS
565-75-3- PubChem CID
- 11269
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 45.1
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure27.1 [mmHg]
Physical DescriptionColorless liqiud; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -110 °C · -110 °C (lit.)
- 沸点
- 113 · 113-114 °C (lit.)
- 比重(密度)
- 0.719 g/mL · 0.719 g/mL at 25 °C (lit.)
- 蒸気圧
- 27 at · 27.0 at 25 °C (Wilhoit and Zwolinski, 1971)
- 屈折率
- 20 · n20/D 1.404(lit.)
- 闪点
- 5 °C · 5°C
- 溶解性
- アセトン、アルコール、ベンゼン、クロロホルム、エーテルに可溶 (West, 1986); 多くの脂肪族炭化水素と混和する。
- 酸解離定数(Pka)
- 14 · >14 (Schwarzenbach et al., 1993)
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information2,3,4-Trimethylpentane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses changes in urine composition in 2-week intermittent oral studies of rats; [RTECS] May cause irritation; Inhalation may cause CNS depression; An aspiration hazard by ingestion (may cause lung damage); [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
毒性情報
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
化学と産業
薬理情報
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
用途と製造
UsesOctanes may be found in gasoline. (L1296)
General Manufacturing InformationPentane, 2,3,4-trimethyl-: ACTIVE
応用分野
使用2,3,4-Trimethylpentane (2,3,4- tmp) is an isomeric compound of octane with an EC50 of 16.3 mM for 2,3,4- tmp.It can be used for its infrared spectroscopic studies and for biological activity studies such as the urinary metabolites of the potent nephrotoxic hydrocarbons 2,3,4- tmp in Fischer-344 male rats by gavage. Study. In addition, exposure of rat renal proximal tubules to 2,3,4-tmp resulted in structural changes that caused increased mitochondrial swelling, increased vesiculation, decreased microvilli and nuclear shrinkage[1-3].
一般的な説明Kinetics and mechanism of reaction of OH radicals with 2,3,4-trimethylpentane in the presence of NO has been investigated. Kinetics of reactions of C6H5 radical with 2,3,4-trimethylpentane has been measured by cavity ringdown spectrometry.
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