1-アダマンタノール

1-Adamantanol

HCID 64152CAS 768-95-6

基本情報

標準SMILES
OC12CC3CC(CC(C3)C1)C2
InChIKey
VLLNJDMHDJRNFK-UHFFFAOYSA-N
分子式
C10H16O
平均分子量
152.23 g/mol
単同位体質量
152.12011513

概要

structure in first source

名称と識別子

優先名称
1-Adamantanol
IUPAC
adamantan-1-ol
現地名
1-アダマンタノール
英語名
1-Adamantanol
分子式
C10H16O
分子量
152.23

名称と別名

1-AdamantanolAdamantan-1-ol768-95-61-HydroxyadamantaneP9J0B0C8ZBTricyclo(3.3.1.13,7)decan-1-olTricyclo[3.3.1.13,7]decan-1-olNSC-91633NSC-108837DTXSID10227620RefChem:429053DTXCID60150111
名称をさらに表示
1-アダマンタノール1-ヒドロキシアダマンタントリシクロ[3.3.1.13,7]デカン-1-オールアダマンタン-3-オールヒドロキシアダマンタン1-アダマンチルアルコールアダマンタン-1-オール(1-アダマンチル)アルコール1-アダマンタンオール1-アダマンタンノル1アダマンタノ-ル1‐アダマンタノールアダマンタノール, 1-1-アダマンタノ-ル(3r)-アダマンタン-1-オール1-AD-OH1-Admantanol1-Adamatanol1-ADA-OHdamantol-(1)
212-202-81-Adamantoladamantanol1-adamantyl alcoholTricyclo[3.3.1.1(3,7)]decan-1-olMFCD00074729NSC 91633(3s,5s,7s)-adamantan-1-ol

データベース識別子

CAS
768-95-6
PubChem CID
64152
DTXSID
DTXSID10227620
ChEMBL
CHEMBL2041310
UNII
P9J0B0C8ZB
EC Number
212-202-8
Nikkaji
J3.324C

物性

構造計算による物性

XLogP
2.1
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
0
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

物理化学的性質

融点
247 °C · 247 °C (subl.) (lit.)
沸点
214.73 °C · 214.73°C (rough estimate)
比重(密度)
0.8544 · 0.8544 (rough estimate)
屈折率
1.488 · 1.4880 (estimate)
闪点
240 °C · 240°C
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性white to off-white crystalline powder or needles

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (33.3%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Sol. 2 (33.3%)

安全データ

wgk
3
rtecs
AU4980000
hs_code
29061900
risk_code
36/37/38
化審法
(4)-1945
hazard_code
Xi

化学と産業

応用分野 · 2 件

説明1-Adamantanol is a cyclic molecule with a hydroxyl group. It is produced by the oxidation of 2-methyl-2-adamantanol. 1-Adamantanol has been shown to be an effective substrate for bioremediation in wastewater treatment plants and can be used as a precursor to produce trifluoroacetic acid.

使用1-Adamantanol was used in the preparation of 1,3-adamantanediol. It is used in the manufacture of synthetic adamantane derivatives and adapalene.

調製方法 · 1 件

純化方法If 2-adamantanol is a suspected impurity, then dissolve the substance (10g) in acetone (100mL) and add Jones's reagent [CrO3 (10.3g) in H2O (30mL)], then conc H2SO4 (8.7mL) is added dropwise (turns green in colour) until excess reagent is present (slight red colour). Stir overnight, decant the acetone solution from the Cr salts and adamantan-2-one, dry (Na2SO4) and evaporate to dryness. The residue (ca 7g) is chromatographed through Al2O3 (250g) and washed with 50% *benzene/pet ether (b 40-60o), then 100% Et2O (to remove any adamantan-2-one present) and the 1-adamantanol is then eluted with 5% MeOH in Et2O. The eluate is evaporated, and the residue is recrystallised from pet ether (b 30-60o) at -70o, m 287.2-288.5o. It also crystallises from MeOH and can be sublimed in vacuo. It has characteristic IR, max 3640, 1114, 1086, 982 and 930cm-1. [Schleyer & Nicholas J Am Chem Soc 83 182 1961.] [Beilstein 6 IV 391.] Alternatively, if free from the 2-isomer, dissolve it in tetrahydrofuran, dilute with H2O to precipitate the alcohol. Collect, dry and sublime it in a vacuum at 130o. [Stetter et al. Chem Ber 92 1629 1959.]

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