2,5-Dimethylhexane (HCID 11592)

概要

2,5-Dimethylhexane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)

名称と識別子

優先名称: 2,5-Dimethylhexane
IUPAC: 2,5-dimethylhexane
現地名: 2,5-ジメチルヘキサン
英語名: 2,5-Dimethylhexane
分子式: C8H18
分子量: 114.23

名称と別名

2,5-DIMETHYLHEXANE592-13-2BiisobutylHexane, 2,5-dimethyl-PCS13D63P8NSC-74172DTXSID4073201RefChem:82959DTXCID7042564209-745-82,5-DIMETHYL HEXANEMFCD00008951

名称をさらに表示

2,5-ジメチルヘキサンビイソブチルジイソブチル2,5-ジメチルヘキサン, IN METHANOL (1000ΜG/ML)DIISOBUTYLhexane,2,5-dimethyl-2,5-Dimethylhexane,99%2,5-Dimethylhexane >2,5-Dimethylhexane in methanol

NSC74172EINECS 209-745-8Hexane,5-dimethyl-NSC 741722,5-dimethyl-hexaneUNII-PCS13D63P8SCHEMBL26458SCHEMBL57015

データベース識別子

CAS: 592-13-2
PubChem CID: 11592
DTXSID: DTXSID4073201
UNII: PCS13D63P8
EC Number: 209-745-8
Nikkaji: J43.425F

物性

構造計算による物性

XLogP: 4
極性表面積: 0 Å²
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: 3
重原子数: 8
形式電荷: 0
複雑度: 36

実験および物理化学的性質

SolventsSolvents -> Aliphatics, Saturated (<C12)

SpringerMaterials PropertiesBoiling point

Vapor Pressure30.3 [mmHg]

Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -91 °C · -91 °C
沸点: 108 °C · 108 °C (lit.)
比重(密度): 0.694 g/mL · 0.694 g/mL at 25 °C (lit.)
蒸気圧: 1.1 psi · 1.1 psi ( 37.7 °C)
屈折率: 20 · n20/D 1.392(lit.)
闪点: 80 °F · 80 °F
貯蔵温度: Flammables area
比熱容量: 2.18 J/ · Cp(liquid): 2.18 J/(g·K), at 25℃
BRN: 1696877 · 1696877
Henry's Law Constant: 3.1 · 3.1×10-6 mol/(m3Pa) at 25℃, Brockbank (2013)
InChI: 1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey: UWNADWZGEHDQAB-UHFFFAOYSA-N
SMILES: CC(C)CCC(C)C
LogP: 4.471 · 4.471 (est)
CAS データベース: 592 · 592-13-2(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,5-Dimethylhexane (592-13-2)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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 (91.9%): 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 Information2,5-Dimethylhexane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 3 件

Flam. Liq. 2 (91.9%)

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)

Adverse EffectsNeurotoxin - Acute solvent syndrome

Exposure RoutesOral (L400) ; inhalation (L400) ; dermal (L400)

Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)

Signs and Symptoms · 1 件

Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)

安全データ

wgk: 3
ridadr: UN 3295 3/PG 2
risk_code: 10-38-50/53-65-67-11
化審法: (2)-8
消防法: 危-4-2-III
hazard_code: Xn,N,F
safety_code: 9-16-29-33-60-61-62
hazard_class: 3
packing_group: II
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

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)

応用分野

使用2,5-Dimethylhexane has been used to study excess entropy scaling relationships for analyzing its kinetic properties using molecular simulation.

調製方法

純化方法Dry the hexane over type 4A molecular sieves and distil it. [Beilstein 1 IV 434.]

上流・下流製品情報

上流原料

2,5-ジメチル-2-ヘキサノール 2,5-ジメチル-3-ヘキシン-2,5-ジオール

下流製品

2-メチルヘプタン 2,3,3-トリメチルペンタン 2,4-ジメチルペンタン 2,5-ジメチル-2,5-ヘキサンジオール

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2,5-Dimethylhexane

基本情報

概要