3,3-ジメチル-1-ブチン
3,3-Dimethyl-1-butyne
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基本情報
- CAS
917-92-0- 標準SMILES
C#CC(C)(C)C- InChIKey
PPWNCLVNXGCGAF-UHFFFAOYSA-N- 分子式
- C6H10
- 平均分子量
- 82.14 g/mol
- 単同位体質量
- 82.07825032
概要
inhibits cytochrome P450 2E1 T303A; structure in first source
名称と識別子
- 優先名称
- 3,3-Dimethyl-1-butyne
- IUPAC
- 3,3-dimethylbut-1-yne
- 現地名
- 3,3-ジメチル-1-ブチン
- 英語名
- 3,3-Dimethyl-1-butyne
- 分子式
- C6H10
- 分子量
- 82.14
名称と別名
3,3-Dimethyl-1-Butyne917-92-03,3-DIMETHYLBUTYNEt-butyl acetylene3,3,3-TrimethylpropyneDTXSID70238671RefChem:90801DTXCID20161162213-035-33,3-dimethylbut-1-ynetert-Butylacetylene1-Butyne, 3,3-dimethyl-
名称をさらに表示
3,3-ジメチル-1-ブチン1-(tert-ブチル)エチン1,2-ジメチル-1,4-シクロヘキサジエンtert-ブチルアセチレン3,3‐ジメチル‐1‐ブチン3,3-ジメチルブタ-1-イン3,3-dimethyl-but-1-yneNeohexyne-1-butynet-butylacetyene(CH3)3CCequivCH
t-Butylacetylenetert-ButylethyneMFCD000088523,3-Dimethylbutyne-1tert-butylacetyienetert-butylacetylidetBuC identical withCHPX4NL23U52
データベース識別子
- CAS
917-92-0- PubChem CID
- 13512
- DTXSID
DTXSID70238671- ChEMBL
CHEMBL1908221- UNII
- PX4NL23U52
- EC Number
- 213-035-3
- Nikkaji
- J132.792E
物性
構造計算による物性補完中
- XLogP
- 2.2
- 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
- 6
- 形式電荷
- 0
- 複雑度
- 73.9
実験および物理化学的性質
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure398.0 [mmHg]
Physical DescriptionColorless liquid; Boiling point = 37-38 deg C; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -78 °C · -78 °C (lit.)
- 沸点
- 37 · 37-38 °C (lit.)
- 比重(密度)
- 0.667 g/mL · 0.667 g/mL at 25 °C (lit.)
- 蒸気圧
- 7.88 psi · 7.88 psi ( 20 °C)
- 屈折率
- 20 · n20/D 1.374(lit.)
- 闪点
- 30 °F · <−30 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- 液体
- 色
- 無色透明
- PH
- 7.51 at · 7.51 at 24.8℃ and 10g/L
- 水溶解度
- クロロホルム、ベンゼン、トルエンと混和します。水と混和しない。
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
Danger
H224 (71.9%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, 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 57 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
REACH registered substance: 3,3-dimethylbutyne (EC: 213-035-3)
1-Butyne, 3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See 1-Butyne.
Hazard Classes and CategoriesFlam. Liq. 1 (71.9%)
安全データ
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 29012990
- risk_code
- 12-36/37/38
- 安衛法
- 変異原性物質
- 消防法
- 危-4-特-I
- hazard_code
- F+,Xi
- safety_code
- 3-16-26-33-7/9
- hazard_class
- 3
- packing_group
- I
- Hazard Classifications
化学と産業
応用分野
説明3,3-Dimethyl-1-butyne is a colourless liquid that is soluble in most organic solvents and readily reacts with air. It is a reactive intermediate that can be synthesised from cyclopentene oxide. This molecule possesses an acidic hydrogen atom on the methyl group and a nucleophilic hydrogen atom on the butyl group. The reaction mechanism is believed to involve a nucleophilic attack by the nucleophile on the acidic hydrogen atom, thereby initiating a substitution reaction. The activation energy is relatively low due to the non-polar solvent and polar reactants involved in this process.
使用3,3-Dimethyl-1-butyne is used as an active pharmaceutical intermediate for terbinafine. It is also used in the preparation of 2,2,7,7-tetramethyl-octa-3,5-diyne. Further, it is used in the synthesis of erythro and threo isomers of B-(3,3-dimethyl-1,2-dideuterio-1-butyl)-9-BBN by hydroboration-deuteronolysis-hydroboration sequence.
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