4,4-ジメチル-1-ペンテン

4,4-Dimethylpent-1-ene

HCID 12984CAS 62851-51-8

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CCC(C)(C)C
InChIKey: KLCNJIQZXOQYTE-UHFFFAOYSA-N
分子式: C7H14
平均分子量: 98.19 g/mol
単同位体質量: 98.10955045

名称と識別子

優先名称: 4,4-Dimethylpent-1-ene
IUPAC: 4,4-dimethylpent-1-ene
現地名: 4,4-ジメチル-1-ペンテン
英語名: 4,4-DIMETHYL-1-PENTENE
分子式: C7H14
分子量: 98.19

名称と別名

4,4-DIMETHYL-1-PENTENE762-62-94,4-Dimethylpent-1-ene1-Pentene, 4,4-dimethyl-2,2-Dimethyl-4-penteneEINECS 212-101-9NSC 73923DTXSID60732352,2Dimethyl4pentene4,4Dimethyl1pentene4,4Dimethylpent1eneRefChem:507448

名称をさらに表示

4,4-ジメチル-1-ペンテン2,2-ジメチル-4-ペンテン4,4-ジメチルペンタ-1-エン4,4-dimethyl-pent-1-eneneoamylethylene(CH3)3CCH2CH=CH2neo-amylethyleneTIMTEC-BB SBB0085414,4-Dimethylpent-1-en4,4,4-TRIMETHYL-1-BUTENE

DTXCID60478601-Pentene, 4,4-dimethyl-(8CI)1-Pentene, 4,4-dimethyl-(8CI)(9CI)212-101-9InChI=1/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4HMFCD0002633762851-51-8Neoheptaene

データベース識別子

CAS: 62851-51-8、762-62-9
PubChem CID: 12984
DTXSID: DTXSID6073235
EC Number: 212-101-9
Nikkaji: J100.666E

物性

構造計算による物性

XLogP: 3.1
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: 2
重原子数: 7
形式電荷: 0
複雑度: 54.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatics, Unsaturated

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear, colorless liquid; [Aldrich MSDS]

物理化学的性質

融点: -136.6 °C · -136.6°C
沸点: 72 °C · 72 °C (lit.)
比重(密度): 0.683 g/mL · 0.683 g/mL at 25 °C (lit.)
蒸気圧: 231 mm · 231 mm Hg ( 37.7 °C)
屈折率: 20 · n20/D 1.392(lit.)
闪点: 10 °F · 10 °F
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1731848 · 1731848
Henry's Law Constant: 2.1 · 2.1×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3
InChIKey: KLCNJIQZXOQYTE-UHFFFAOYSA-N
SMILES: CC(C)(C)CC=C
CAS データベース: 762 · 762-62-9(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1-Pentene, 4,4-dimethyl- (762-62-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (97.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.