2,5-ジメチル-2,4-ヘキサジエン
Biisocrotyl
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基本情報
- CAS
764-13-6- 標準SMILES
CC(C)=CC=C(C)C- InChIKey
DZPCYXCBXGQBRN-UHFFFAOYSA-N- 分子式
- C8H14
- 平均分子量
- 110.2 g/mol
- 単同位体質量
- 110.10955045
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補完中
- XLogP
- 3.6
- 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
- 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
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
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
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
化学と産業
用途と製造
General Manufacturing Information2,4-Hexadiene, 2,5-dimethyl-: ACTIVE
応用分野
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
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
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