3,5-ジメチル-1-ヘキシン-3-オール
3,5-Dimethyl-1-hexyn-3-ol
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基本情報
- CAS
107-54-0- 標準SMILES
C#CC(C)(O)CC(C)C- InChIKey
NECRQCBKTGZNMH-UHFFFAOYSA-N- 分子式
- C8H14O
- 平均分子量
- 126.2 g/mol
- 単同位体質量
- 126.10446507
名称と識別子
- 優先名称
- 3,5-Dimethyl-1-hexyn-3-ol
- IUPAC
- 3,5-dimethylhex-1-yn-3-ol
- 現地名
- 3,5-ジメチル-1-ヘキシン-3-オール
- 英語名
- 3,5-Dimethyl-1-hexyn-3-ol
- 分子式
- C8H14O
- 分子量
- 126.2
名称と別名
3,5-Dimethyl-1-hexyn-3-ol3,5-Dimethylhex-1-yn-3-ol107-54-0SurfynolSurfynol 611-HEXYN-3-OL, 3,5-DIMETHYL-Surfynol (VAN)dimethylhexynolDTXSID6041472dimethyl hexynolQ988C9BDWKHexynol, dimethyl-
名称をさらに表示
3,5-ジメチル-1-ヘキシン-3-オール1-メチル-1-イソブチルプロパルギルアルコール3,5-ジメチルー1-ヘキシンー3-オール3,5‐ジメチル‐1‐ヘキシン‐3‐オール3,5-ジメチルヘキス-1-イン-3-オールUNII:Q988C9BDWK3,5-Dimethyl-1-hexyn-3-3,5-dimethyl-1-hexyn-3-o3,5-dimethyl-1-hexyl-3-ol
NSC 978NSC-978EINECS 203-500-93,5-dimethylhexyn-3-olAI3-23126DTXCID4021472EC 203-500-9RefChem:486943
データベース識別子
- CAS
107-54-0、1321-33-1- PubChem CID
- 61018
- DTXSID
DTXSID6041472- ChEMBL
CHEMBL3184632- UNII
- Q988C9BDWK
- EC Number
- 203-500-9、953-042-5
- Nikkaji
- J35.170I
物性
構造計算による物性補完中
- XLogP
- 1.6
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 129
実験および物理化学的性質
Food Contact Substances
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
物理化学的性質
- 融点
- -39 °C · -39°C (estimate)
- 沸点
- 150 °C · 150 °C
- 比重(密度)
- 0.86 · 0.86
- 蒸気密度
- 4.34 · 4.34 (vs air)
- 蒸気圧
- 4.5 mm · 4.5 mm Hg ( 20 °C)
- 屈折率
- 1.44 · 1.44
- 闪点
- 57 °C · 57 °C
- 貯蔵温度
- Flammables area
- 溶解性
- soluble in Chloroform, Ethyl Acetate
- 外見
- clear liquid
- 酸解離定数(Pka)
- 13.34 · 13.34±0.29(Predicted)
- 比重
- 0.854 · 0.854 (20/4℃)
- 色
- Colorless to Light yellow to Light orange
- 臭い (Odor)
- 樟脳のような匂い
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
This chemical does not meet GHS hazard criteria for 21.8% (42 of 193) of reports.
Danger
H226 (77.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 193 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: 1-Hexyn-3-ol, 3,5-dimethyl-
1-Hexyn-3-ol, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexyn-3-ol, 3,5-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)
Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11452
1-Hexyn-3-ol, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Flam. Liq. 3 (77.7%)
Acute Tox. 4 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1986 3/PG 3
- hs_code
- 2905290000
- risk_code
- 10-23/24/25-36
- 化審法
- (2)-265
化学と産業
用途と製造
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesViscosity modifiers
General Manufacturing Information
Wholesale and Retail Trade
1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用3,5-Dimethyl-1-hexyn-3-ol may be used to synthesize:3,5-Dimethyl-1-phenyl-1-hexen-3-ol via one-pot palladium-mediated hydrostannylation/Stille cross-coupling.3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.
一般的な説明Bimolecular rate constant for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol has been been measured using the relative rate technique. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated.
上流・下流製品情報
上流原料
関連反応
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