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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 144
実験および物理化学的性質
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
- 溶解性
- クロロホルム(少量)、メタノール(少量)
- 外見
- 結晶性粉末または針
- 酸解離定数(Pka)
- 15.38 · 15.38±0.20(Predicted)
- 色
- ホワイトからオフホワイト
- 水溶解度
- エタノール、メタノール、ジエチルエーテルに可溶。水に部分的に混和する。
- BRN
- 1903952 · 1903952
- Henry's Law Constant
- 6 · 6.0×100 mol/(m3Pa) at 25℃, Roon et al. (2005)
- InChI
- 1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-
- InChIKey
- VLLNJDMHDJRNFK-UHFFFAOYSA-N
- SMILES
- OC12C[C@H]3C[C@H](C[C@H](C3)C1)C2
- CAS データベース
- 768 · 768-95-6(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Adamantanol(768-95-6)
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
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
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
- hazard_note
- Irritant
- safety_code
- 22-24/25-36-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
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
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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