2,5-ジメチル-2,5-ヘキサンジオール
2,5-Dimethyl-2,5-hexanediol
基本情報
- CAS
110-03-2- 標準SMILES
CC(C)(O)CCC(C)(C)O- InChIKey
ZWNMRZQYWRLGMM-UHFFFAOYSA-N- 分子式
- C8H18O2
- 平均分子量
- 146.23 g/mol
- 単同位体質量
- 146.13067981
名称と識別子
- 優先名称
- 2,5-Dimethyl-2,5-hexanediol
- IUPAC
- 2,5-dimethylhexane-2,5-diol
- 現地名
- 2,5-ジメチル-2,5-ヘキサンジオール
- 英語名
- 2,5-Dimethyl-2,5-hexanediol
- 分子式
- C8H18O2
- 分子量
- 146.23
名称と別名
2,5-DIMETHYL-2,5-HEXANEDIOL110-03-22,5-Dimethylhexane-2,5-diol2,5-Hexanediol, 2,5-dimethyl-Dimethylhexanediol2,5-DIHYDROXY-2,5-DIMETHYLHEXANEDTXSID0026830UNII-3PNB2S8721HSDB 5395NSC 5595NSC-5595EINECS 203-731-5
名称をさらに表示
2,5-ジメチル-2,5-ヘキサンジオール2,5-ジメチルヘキサン-2,5-ジオール2,5-ジヒドロキシ-2,5-ジメチルヘキサン1,1,4,4-テトラメチル-1,4-ブタンジオール2,5‐ジメチル‐2,5‐ヘキサンジオール1,1,4,4-Tetramethyl-1,4-butanediolnsc55955-hexanediol-2,5-hexanedioLDiMethyl-2,5-hexan2,5-Dimethyl-2,5-hex
AI3-20685DTXCID1068302,5-DIMETHYL-2,5-HEXANEDIOL [HSDB]EC 203-731-5RefChem:829362,5Dimethylhexane2,5diol2,5Hexanediol, 2,5dimethyl1,1,4,4Tetramethyl1,4butanediol
データベース識別子
- CAS
110-03-2- PubChem CID
- 8031
- DTXSID
DTXSID0026830- ChEMBL
CHEMBL1476371- UNII
- 3PNB2S8721
- EC Number
- 203-731-5
- Nikkaji
- J126.489C
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 91.8
実験および物理化学的性質
PolymersOther Classes -> Alcohols and Polyols, Other
Density0.898 G/ML @ 20 °C
Color/Form
PRISMS FROM ETHYL ACETATE, FLAKES FROM PETROLEUM ETHER
WHITE CRYSTALS
Solubility
SOL IN WATER; VERY SOL IN ALCOHOL, HOT BENZENE, CHLOROFORM
SOL IN ACETONE; INSOL IN CARBON TETRACHLORIDE, KEROSENE
Boiling Point118 °C @ 15 MM HG
Melting Point92 °C
Physical Description
Large Crystals; CBI
White solid; [HSDB] Crystalline flakes; [MSDSonline]
物理化学的性質
- 融点
- 86 · 86-90 °C (lit.)
- 沸点
- 214 · 214-215 °C (lit.)
- 比重(密度)
- 0 · 0,898 g/cm3
- 蒸気圧
- 0.18 Pa · 0.18Pa at 20℃
- 屈折率
- 1.4429 · 1.4429 (estimate)
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
H315 (16.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 133 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2,5-Hexanediol, 2,5-dimethyl-
2,5-Hexanediol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Hexanediol, 2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
SP - indicates a substance that is identified in a proposed Significant New Use Rule.
REACH registered substance: 2,5-dimethylhexane-2,5-diol (EC: 203-731-5)
2,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (16.5%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29053980
- 化審法
- (2)-240
- safety_code
- 22-24/25
- Hazard Classifications
- Eye Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
Uses
Used as a chemical intermediate; [HSDB]
CHEMICAL INTERMEDIATE
U.S. Production2023: 400,000 - <550,000 lb
Industry UsesCatalyst
Methods of ManufacturingPROBABLY BY REDUCTION OF 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL IN THE PRESENCE OF A PALLADIUM OR PLATINUM CATALYST
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
2,5-Hexanediol, 2,5-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.
一般的な説明2,5-Dimethyl-2,5-hexanediol on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines.
調製方法
製造方法The raw materials 2,5-Dimethyl-3-hexyne-2,5-diol (37.4 g, 263 mmol), ethyl acetate (60 mL), and Pd/C catalyst (0.285 g, 2.63 mmol, 1 mol %) were added to an autoclave. The hydrogen gas was slowly added to 10 bar. When the hydrogenation reaction was performed for 12 hours and then removed the hydrogen gas. Finally, 2,5-Dimethyl-2,5-hexanediol is obtained by purification.
純化方法Purify the diol by fractional crystallisation. Then the diol is dissolved in hot acetone, treated with activated charcoal, and filtered while hot. The solution is cooled and the diol is filtered off and washed well with cold acetone. The crystallisation process ia repeated several times, and the crystals are dried under a vacuum in a freeze-drying apparatus [Goates et al. J Chem Soc, Faraday Trans 1 78 3045 1982]. [Beilstein 1 IV 2600.]
関連反応
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