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基本情報
- CAS
3031-66-1- 標準SMILES
CC(O)C#CC(C)O- InChIKey
KDOWHHULNTXTNS-UHFFFAOYSA-N- 分子式
- C6H10O2
- 平均分子量
- 114.14 g/mol
- 単同位体質量
- 114.06807956
名称と識別子
- 優先名称
- 3-Hexyne-2,5-diol
- IUPAC
- hex-3-yne-2,5-diol
- 現地名
- 3-ヘキシン-2,5-ジオール
- 英語名
- 3-Hexyn-2,5-diol
- 分子式
- C6H10O2
- 分子量
- 114.14
名称と別名
3-HEXYNE-2,5-DIOLhex-3-yne-2,5-diol3031-66-13-Hexyn-2,5-diol3-Hexyne-3,5-diolNSC 409184DTXSID3044910EINECS 221-209-5UNII-538TMM2U3GBRN 1720667538TMM2U3GNSC-409184
名称をさらに表示
3-ヘキシン-2,5-ジオールジ(1-ヒドロキシエチル)アセチレンヘキサ-3-イン-2,5-ジオールヘキシン-3-ジオール-2,53-ヘキシン-2,5-ジオール(DL, MESO混合物)ヘキス-3-イン-2,5-ジオールNISTC30316613-Hexin-2,5-diol2,5- hexyne diolHx-3-yne-2,5-diol3-Hexyne-2,5-diol>3-hexyne-2.5-diol(HD)
J49.444EDTXCID1024910EC 221-209-53-01-00-02271 (Beilstein Handbook Reference)RefChem:94045221-209-5KDOWHHULNTXTNS-UHFFFAOYSA-NHexyne-3-diol-2,5
データベース識別子
- CAS
3031-66-1- PubChem CID
- 18198
- DTXSID
DTXSID3044910- ChEMBL
CHEMBL3187998- UNII
- 538TMM2U3G
- EC Number
- 221-209-5
- Nikkaji
- J49.444E
物性
構造計算による物性補完中
- XLogP
- -0.3
- 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
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 105
実験および物理化学的性質
Physical DescriptionLiquid; Liquid; Other Solid
Kovats Retention Index161.4
物理化学的性質
- 融点
- 42 °C · 42 °C(lit.)
- 沸点
- 121 °C15 · 121 °C15 mm Hg(lit.)
- 比重(密度)
- 1.009 g/mL · 1.009 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.1 Pa · 0.1Pa at 20℃
- 屈折率
- 20 · n20/D 1.473(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 外見
- 油
- 酸解離定数(Pka)
- 12.8 · 12.80±0.20(Predicted)
- 色
- ペールイエロー
- BRN
- 1720667 · 1720667
- LogP
- -0.24 at · -0.24 at 25℃
- CAS データベース
- 3031 · 3031-66-1(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Hexyne-2,5-diol(3031-66-1)
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
H300 (12.7%): Fatal if swallowed [Danger Acute toxicity, oral]；H301 (86.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (65.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (65%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (84.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H373 (65%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H411 (65%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 197 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 3-Hexyne-2,5-diol
3-Hexyne-2,5-diol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Hexyne-2,5-diol 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)
Status: Active Update: 26-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12361
3-Hexyne-2,5-diol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
化学と産業
用途と製造
U.S. Production2023: 50,000 - <250,000 lb；2022: 100,000 - <250,000 lb；2021: 250,000 - <400,000 lb；2020: 250,000 - <400,000 lb
Industry UsesChelating agent；Etching agent；Brightener；Plating agent
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing；Paint and Coating Manufacturing；Primary Metal Manufacturing
3-Hexyne-2,5-diol: ACTIVE
応用分野
説明3-Hexyne-2,5-diol is a more or less solid yellow mass of crystals depending on the relative content of the meso form. It is miscible with water and polar solvents. 3-Hexyne-2,5-diol is produced by BASF from acetylene and acetaldehyde by the Reppe ethynylation method.
使用3-Hexyne-2,5-diol is used in the synthesis of hyperbrancehed poly([1,2,3]-triazoles. Also used in the synthesis of pyrazoles and thiopyrazoles.
上流・下流製品情報
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