基本情報
- 標準SMILES
OCO- InChIKey
CKFGINPQOCXMAZ-UHFFFAOYSA-N- 分子式
- CH4O2
- 平均分子量
- 48.041 g/mol
- 単同位体質量
- 48.02112937
概要
Methanediol is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
名称と識別子
- 優先名称
- Methanediol
- IUPAC
- methanediol
- 現地名
- メタンジオール
- 英語名
- methanediol
- 分子式
- CH4O2
- 分子量
- 48.04
名称と別名
名称をさらに表示
データベース識別子
- CAS
463-57-0- PubChem CID
- 79015
- DTXSID
DTXSID50196801- ChEBI
CHEBI:48397- EC Number
- 207-339-5
- Nikkaji
- J196.183G
物性
構造計算による物性
- XLogP
- -1
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 3
- 形式電荷
- 0
- 複雑度
- 2.8
実験および物理化学的性質
物理化学的性質
- 沸点
- 193.7 · 193.7±8.0 °C(Predicted)
- 比重(密度)
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.47 · 13.47±0.41(Predicted)
- Henry's Law Constant
- 9.9 · 9.9×101 mol/(m3Pa) at 25℃, Franco et al. (2021)
- 化粧品成分の機能
- 爪のコンディショニングネイルスカルプティング
- LogP
- -1.92 · -1.920 (est)
安全と法規制
毒性情報
Toxicity Summary
The CIR Expert Panel concluded that formaldehyde and methylene glycol are safe for use in cosmetics when formulated to ensure use at the minimal effective concentration, but in no case should the formalin concentration exceed 0.2% (w/w), which would be 0.074% (w/w) calculated as formaldehyde or 0.118% (w/w) calculated as methylene glycol. Additionally, formaldehyde and methylene glycol are safe in the present practices of use and concentration in nail hardening products. However, formaldehyde and methylene glycol are unsafe in the present practices of use and concentration in hair smoothing products (a.k.a. hair straightening products). Formalin is an aqueous solution wherein formaldehyde (gas) has been added to water to a saturation point, which is typically 37% formaldehyde (w/w). Because of the equilibrium between formaldehyde and methylene glycol in aqueous solution, formalin is composed of both formaldehyde and methylene glycol.
Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
化学と産業
用途と製造
上流・下流製品情報
下流製品
サプライヤー3 社
補足説明
定義本品は、次の化学式で表される有機化合物である。
定義ChEBI: The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups.
関連反応
関連ノート
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