Biisocrotyl (HCID 12992)

概要

2,5-Dimethyl-2,4-hexadiene is an alkadiene.

名称と識別子

優先名称: Biisocrotyl
IUPAC: 2,5-dimethylhexa-2,4-diene
現地名: 2,5-ジメチル-2,4-ヘキサジエン
英語名: 2,5-Dimethyl-2,4-hexadiene
分子式: C8H14
分子量: 110.2

名称と別名

2,5-DIMETHYL-2,4-HEXADIENE764-13-6BiisocrotylBiisobutenylDiisocrotyl2,5-Dimethylhexa-2,4-diene2,4-Hexadiene, 2,5-dimethyl-NSC 10812EE5YRI32X6EINECS 212-115-5AI3-26989NSC-10812

名称をさらに表示

2,5-ジメチル-2,4-ヘキサジエンビイソクロチル1,1,4,4-テトラメチル-1,3-ブタジエンビイソブテニルジイソクロチル2,5-ジメチルヘキサ-2,4-ジエン２，５ジメチルヘキサ２，４ジエンDiMethyl-2,4-hexaTIMTEC-BB SBB0087582,5-Dimethyl-2,4-hex(CH3)2C=CHCH=C(CH3)2

DTXSID30221161,1,4,4-TETRAMETHYLBUTA-1,3-DIENERefChem:5683362,5Dimethylhexa2,4diene2,4Hexadiene, 2,5dimethylDTXCID102116InChI=1/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4HUNII-EE5YRI32X6

データベース識別子

CAS: 764-13-6
PubChem CID: 12992
DTXSID: DTXSID3022116
ChEBI: CHEBI:88821
UNII: EE5YRI32X6
EC Number: 212-115-5
Nikkaji: J34.958E

物性

構造計算による物性

XLogP: 3.6
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: 1
重原子数: 8
形式電荷: 0
複雑度: 92

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatics, Unsaturated

SpringerMaterials PropertiesDensity

Vapor Pressure17.6 [mmHg]

Physical DescriptionLiquid; mp = 12-14 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 12 °C · 12 °C
沸点: 132134 °C · 132134°C
比重(密度): 0.773 g/mL · 0.773 g/mL at 25 °C(lit.)
蒸気密度: 3.8 · 3.8 (vs air)
蒸気圧: 26.9 mm · 26.9 mm Hg ( 37.7 °C)
屈折率: 20 · n20/D 1.476(lit.)
闪点: 85 °F · 85 °F
貯蔵温度: Flammables area
溶解性: クロロホルム、酢酸エチル
外見: 油
色: 無色透明
BRN: 1733342 · 1733342
Henry's Law Constant: 2.1 · 2.1×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3
InChIKey: DZPCYXCBXGQBRN-UHFFFAOYSA-N
SMILES: C\C(C)=C/C=C(\C)C
LogP: 3.5 · 3.500
CAS データベース: 764 · 764-13-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Hexadiene, 2,5-dimethyl-(764-13-6)
EPAの化学物質情報: 2 · 2,4-Hexadiene, 2,5-dimethyl- (764-13-6)

化学的性質

化学的特性clear colourless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 1,4-Hexadiene.

Hazard Classes and Categories · 2 件

Flam. Liq. 3 (100%)

Flammable liquids - Category 3

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3295 3/PG 3
hs_code: 29012900
risk_code: 10-36/37/38-20/21/22
化審法: (2)-28
消防法: 危-4-2-III
hazard_code: Xi,Xn
safety_code: 16-26-36-36/37/39
hazard_class: 3
packing_group: III
自然発火温度: 559 °F
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2,4-Hexadiene, 2,5-dimethyl-: ACTIVE

応用分野 · 3 件

用途有機合成中間体

使用2,5-dimethyl-2,4-hexadiene is a volatile alkyl compound present in tobacco smoke. It is used as a potential biomarker in breath for prediction of lung cancer.

一般的な説明2,5-Dimethyl-2,4-hexadiene is an electron-rich alkene. It induces photodechlorination of 9,10-dichloroanthracene and its mechanism has been investigated. Asymmetric cyclopropanation of 2,5-dimethyl-2,4-hexadiene with tert-butyl diazoacetate catalyzed by the new copper-bisoxazoline complex has been reported. 2,5-Dimethyl-2,4-hexadiene has been investigated as a singlet oxygen acceptor in various solvents. Mechanism of addition reaction of aromatic and aliphatic thiols with 2,5-dimethyl-2,4-hexadiene has been investigated.

調製方法 · 1 件

純化方法Distil, then repeatedly fractionally crystallise it by partial freezing. Immediately before use, the diene is passed through a column containing Woelm silica gel (activity I) and Woelm alumina (neutral) in separate layers. [Beilstein 1 IV 1043.]

上流・下流製品情報

上流原料

NIOBIUM SHEET 1.0 X 100 X 200 MM りん酸 2,5-ヘキサンジオールイソブテンイソブチルアルデヒド (E)-2,5-dimethylhex-3-ene-2,5-diol 3-Hexene-2,5-diol, 2,5-dimethyl-, (3Z)-cis-1-bromo-1-nonene 1-クロロ-2-メチル-1-プロペン 2,5-ジメチル-1,5-ヘキサジエン 1-ブロモ-2-メチル-1-プロペンイソブテニルマグネシウムブロミド・テトラヒドロフラン溶液(約0.5MOL/L)

下流製品

メトトリン 2,2-ジメチル-3-(2-メチル-1-プロペニル)シクロプロパン-1-カルボン酸メチル 2,2-ジメチル-3-(2-メチル-1-プロペニル)シクロプロパンカルボン酸エチル 2,5-ジクロロ-2,5-ジメチルヘキサン 2-メチルシクロペンタノンイソ酪酸イソブチル

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上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

2,5-ジメチル-2,4-ヘキサジエン

基本情報

概要