1-オクチン-3-オール

1-Octyn-3-ol

HCID 13166CAS 818-72-4

部分構造検索類似構造を探す

基本情報

標準SMILES: C#CC(O)CCCCC
InChIKey: VUGRNZHKYVHZSN-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: 1-Octyn-3-ol
IUPAC: oct-1-yn-3-ol
現地名: 1-オクチン-3-オール
英語名: 1-Octyn-3-ol
分子式: C8H14O
分子量: 126.2

名称と別名

1-OCTYN-3-OL818-72-4Oct-1-yne-3-olDG52FEN1K13-hydroxyoct-1-yne(1)-Oct-1-yn-3-olEINECS 212-455-4EINECS 253-713-6DTXSID7022124BRN 10986421-ethynyl-1-hexanol(rs)-1-octyn-3-ol

名称をさらに表示

1-オクチン-3-オールOctyn-31-OCTYNOL-31-0ctyn-3-0l1-pentyne-3-ol1-Ethynyl-3-ol1-Octyn-3-ol>1-Octyn-3-ol,98%

3-01-00-01996 (Beilstein Handbook Reference)DTXCID602124Oct1yne3ol(1)Oct1yn3olRefChem:435221(+-)-1-OCTYN-3-OLoct-1-yn-3-ol1-Octyne-3-ol

データベース識別子

CAS: 818-72-4
PubChem CID: 13166
DTXSID: DTXSID7022124
ChEMBL: CHEMBL3182633
UNII: DG52FEN1K1
EC Number: 212-455-4
Nikkaji: J193.210A

物性

構造計算による物性

XLogP: 2
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: 4
重原子数: 9
形式電荷: 0
複雑度: 98.4

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -60 °C · -60 °C
沸点: 83 °C/19 · 83 °C/19 mmHg (lit.)
比重(密度): 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.441(lit.)
闪点: 147 °F · 147 °F
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: 3.4 g/リットル · 3.4g/リットル
酸解離定数(Pka): 13.41 · 13.41±0.20(Predicted)
外見: clear liquid
色: Colorless to Light yellow to Light orange
水溶解度: 3.4 g/L · 3.4g/L(20℃)
BRN: 1098642 · 1098642
InChI: 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
InChIKey: VUGRNZHKYVHZSN-UHFFFAOYSA-N
SMILES: CCCCCC(O)C#C
LogP: 2.09 · 2.090 (est)
CAS データベース: 818 · 818-72-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Octyn-3-ol(818-72-4)
EPAの化学物質情報: 1 · 1-Octyn-3-ol (818-72-4)

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 · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information1-Octyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

F: 9-23
wgk: 3
tsca: TSCA listed
rtecs: RI2737000
ridadr: 2810
毒性: LD50 orl-mus: 460 mg/kg THERAP 11,692,56
hs_code: 29052990
risk_code: 22-36/37/38-20/21/22
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 36/37-37/39-26-36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information1-Octyn-3-ol: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A which is an organic chemical.

一般的な説明1-Octyn-3-ol is a racemic intermediate formed during the synthesis of enantiomerically pure secondary alcohols with sterically similar substituents.