2,2,4-トリメチルヘキサン

2,2,4-Trimethylhexane

HCID 28022CAS 16747-26-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)CC(C)(C)C
InChIKey: AFTPEBDOGXRMNQ-UHFFFAOYSA-N
分子式: C9H20
平均分子量: 128.25 g/mol
単同位体質量: 128.15650064

名称と識別子

優先名称: 2,2,4-Trimethylhexane
IUPAC: 2,2,4-trimethylhexane
現地名: 2,2,4-トリメチルヘキサン
英語名: 2,2,4-Trimethylhexane
分子式: C9H20
分子量: 128.26

名称と別名

2,2,4-TRIMETHYLHEXANE16747-26-5Hexane, 2,2,4-trimethyl-MFCD0003992868L13E286XAI3-28854UNII-68L13E286XEINECS 240-807-72,2,4-trimethyl-hexaneSCHEMBL15502SCHEMBL15503SCHEMBL93739

名称をさらに表示

2,2,4-トリメチルヘキサン2,2,4-トリメチルヘキサン, IN CYCLOHEXANE (1000ΜG/ML)Trimethylhexane2,2,4-Trimethylhexane >2,2,4-TRIMETHYLHEXANE 98+%2,2,4-Trimethylhexane in cyclohexane

SCHEMBL1579863SCHEMBL1969594SCHEMBL1986410SCHEMBL2961979SCHEMBL4620289SCHEMBL11028364SCHEMBL11315652SCHEMBL18185197

データベース識別子

CAS: 16747-26-5
PubChem CID: 28022
DTXSID: DTXSID30868211
ChEBI: CHEBI:187668
UNII: 68L13E286X
EC Number: 240-807-7
Nikkaji: J44.168F

物性

構造計算による物性

XLogP: 4.4
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: 9
形式電荷: 0
複雑度: 66

実験および物理化学的性質

Vapor Pressure15.9 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index · 2 件

792.8；791.6；789.61；790；792；789；790.8；792.8；792.8；789；791；791；791；793；800；800；800；794；795；791

777；786；777；789.2；792；790；794.2；794.3；790；790.7；788.8；792；789；792；783；785；786；787；789；786

物理化学的性質

融点: -120.15 °C · -120.15°C
沸点: 125 · 125-127 °C(lit.)
比重(密度): 0.716 g/mL · 0.716 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.403
闪点: 13 °C · 13 °C
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1718781 · 1718781
Henry's Law Constant: 1.7 · 1.7×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKey: AFTPEBDOGXRMNQ-UHFFFAOYSA-N
SMILES: CCC(C)CC(C)(C)C
CAS データベース: 16747 · 16747-26-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,2,4-Trimethylhexane (16747-26-5)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Nonane.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
ridadr: UN 3295 3/PG 2
hs_code: 2901.10.5000
risk_code: 11
化審法: (2)-9
消防法: 危-4-1-II
hazard_code: F
safety_code: 16
hazard_class: 3.1
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

上流・下流製品情報

下流製品

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