3,5-Dimethyl-1-hexyn-3-ol (HCID 61018)

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

XLogP: 1.6
極性表面積: 20.2 Å²
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 · 2 件

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 · 150-151 °C (lit.)
比重(密度): 0.859 g/mL · 0.859 g/mL at 25 °C (lit.)
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: 20 · n20/D 1.434(lit.)
闪点: 112 °F · 112 °F
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
水溶解度: 11.6 g/L · 11.6g/L at 20℃
InChI: 1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N
SMILES: CC(C)CC(C)(O)C#C
LogP: 1.85 · 1.85
CAS データベース: 107 · 107-54-0(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3,5-Dimethyl-1-hexyn-3-ol (107-54-0)

化学的性質

化学的特性clear colorless to yellowish liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 4 件

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 · 2 件

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: 29052900
risk_code: 10-23/24/25-36
化審法: (2)-265
消防法: 危-4-2-III
hazard_code: T
safety_code: 16-26-36/37/39-45
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

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 · 2 件

Wholesale and Retail Trade

1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE

応用分野 · 3 件

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.