アセトアルドキシム
アセトアルドキシム · アセトアルデヒドオキシム · エタナールオキシム · エタノンオキシム · アルドキシム · N-エチリデンヒドロキシルアミン · アセトアルドキシム/ 98+% · アセトアルデヒドオキシム, SYN体およびANTI体混合物
識別子と物理属性
| CAS No. | 107-29-9 |
|---|---|
| 分子式 | C2H5NO |
| 平均分子量 | 59.07 g/mol |
| 単同位体質量 | 59.03711378 g/mol |
| SMILES | CC=NO |
| InChIKey | FZENGILVLUJGJX-UHFFFAOYSA-N |
| PubChem CID | 7863 |
| EC No. | 203-479-6 |
| DTXSID | DTXSID2020004 |
| 現地名 | アセトアルドキシム |
化学・物理的性質
| XLogP | -0.1 |
|---|---|
| 極性表面積 | 32.6 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 4 |
| 形式電荷 | 0 |
| 複雑度 | 25.2 |
| 物質分類 | Nitrogen Compounds -> OximesFlammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | log Kow = -0.13 |
| 密度 | 0.9656 at 20 °C/4 °C0.98 g/mL at 25 °C |
| Color/Form | NeedlesTwo crystalline modifications, alpha-form and beta-form |
| 溶解度 | Very soluble in waterVery soluble in alcohol, etherMiscible with ethanol, ether185g/リットル溶ける |
| 引火点 | Flash point < 22 °C135 °F |
| 沸点 | 115 °C115 °C(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| 融点 | 45 °CTwo crystalline modifications with melting point of 12 °C for beta-form and 46.5 °C for alpha-form44-46 °C |
| 臭気閾値 | Odor Threshold Low: 1.0 [ppm] |
| 蒸気圧 | 7.71 [mmHg]9.9 mm Hg at 25 °C /Extrapolated to super-cooled liquid/5.0 mm Hg at 25 °C /Extrapolated to solid/13 hPa (25 °C) |
| 屈折率 | n20/D 1.426(lit.) |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 11.82±0.10(Predicted) |
| 外観・状態 | 低融点固体または液体 |
| 色 | 白または透明 |
| 爆発限界 | 4.2-50%(V) |
| Merck | 14,42 |
| BRN | 1209252 |
| ヘンリー定数 | 1.7×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| 誘電率 | 3.4(20℃) |
| InChI | 1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ |
| InChIKey | FZENGILVLUJGJX-NSCUHMNNSA-N |
| SMILES | C\C=N\O |
| LogP（分配係数） | -0.13 |
| CAS データベース | 107-29-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Acetaldoxime(107-29-9) |
| EPAの化学物質情報 | Acetaldehyde, oxime (107-29-9) |
化学的特性
WHITE LOW MELTING SOLID OR CLEAR LIQUID
安全性と法規制
| GHS 分類 | WarningH226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 219 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Acetaldehyde, oximeAcetaldehyde, oxime is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetaldehyde, oxime 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: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5292Acetaldehyde, oxime: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 健康有害性 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| 有害性の概要 | Emergency treatment: Irritants[HSDB] May form explosive peroxides with air[CAMEO] Not irritating or sensitizing to guinea pig skinExpected to induce methemoglobinemia based on studies of related oximesLikely inhibits acetaldehyde dehydrogenase in the liverNo evidence of mutagenicity[IUCLID] May form explosive mixtures with airAn irritant[Alfa Aesar MSDS] |
用途
解説
アルドキシム，アルドオキシムともいう。ヒドロキシルアミンとアルデヒドとの縮合によって生成される。結晶しやすい物質で，無機酸により容易に加水分解され原料に戻るので，アルデヒドの精製，確認に利用される。また還元すると第一アミンを生じ，第二アミンを副生することもある。2種の立体異性体があり，シン形，アンチ形と呼ばれる。シン形は脱水剤によりニトリルに変化する。
使用
Acetaldoxime is used as an oxygen scavenger in boiler water. It is also used as an intermediate in chemical synthesis and pharmaceuticals. It is involved in the rearrangement reaction to prepare acetamide by using nickel(II) acetate as a catalyst. It acts as a precursor to prepare heterocyclic compound such as spiroisoxazoline. Further, it is used to prepare alkylated(Z)-oximes by deprotonation followed by reaction with benzyl bromide.
一般的な説明
A colorless liquid with a pungent odor. Density 0.966 g / cm3. Flash point 75°F. Boiling point 235°F. Has two crystalline modifications, one melting at 12°C and the other at 46.5°C.
用途
a) 3-メチルインオキサゾール環の構築b) ニトリルの水和