3-ヒドロキシブタナール

3-ヒドロキシブチルアルデヒド · アルドール · 3-ヒドロキシブタナール · アセトアルドール · β-ヒドロキシブチルアルデヒド · 3-ヒドロキシブタナ-ル · 3-Hydroxybutanal · Butanal, 3-hydroxy-

https://huagongshe.com/ja/chemical/7897

識別子と物理属性

CAS No.	107-89-1
分子式	C4H8O2
平均分子量	88.11 g/mol
単同位体質量	88.0524295 g/mol
SMILES	CC(O)CC=O
InChIKey	HSJKGGMUJITCBW-UHFFFAOYSA-N
PubChem CID	7897
EC No.	203-530-2
DTXSID	DTXSID2050407
現地名	3-ヒドロキシブタナール

化学・物理的性質

XLogP	-0.6
極性表面積	37.3
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	2
重原子数	6
形式電荷	0
複雑度	42.8
物質分類	Other Classes -> AldehydesFlammable agents - 2nd degree
密度	1.103 g/cu cm at 20 °CSpecific heat: 0.737bulk density: 9.17 lb/gal at 20 degCd16 1.109
Color/Form	Clear, white-to-yellow syrupy liquidColorless, thick liquid
溶解度	Miscible with water /1.00X10+6 mg/L/Miscible with waterMiscible with ethanolsoluble in diethyl ethervery soluble in acetoneMiscible with alcohol, ether, organic solvents
引火点	150 °F (NFPA, 2010)150 °F (66 °C) (open cup)150°F (OC)
沸点	Decomposes at about 83 °CBoiling point = 83 °C at 20 mmbp20 83°
Decomposition	Emits crotonaldehyde and water when heated.
蒸気密度	3.00 (Air = 1)3.04
蒸気圧	21.0 [mmHg]21 mm Hg at 20 °C
屈折率	Index of refraction: 1.4238 at 20 °C/D
Physical Description	Aldol appears as a clear white to yellow syrupy liquid. Denser than water. Contact may irritate skin and eyes. Moderately toxic by ingestion, inhalation and skin absorption.Colorless to yellow liquid[HSDB] Clear viscous liquid[MSDSonline]
Stability/Shelf Life	Stable under recommended storage conditions.
融点	<25 °C
pKa（酸解離定数）	14.50±0.20(Predicted)
外観・状態	liquid
色	透明な白から黄色のシロップ状の液体
InChI	1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
InChIKey	HSJKGGMUJITCBW-UHFFFAOYSA-N
SMILES	CC(O)CC=O
EPAの化学物質情報	Acetaldol (107-89-1)

化学的特性

Aldol is a flammable, colorless to pale yellow, syrupy liquid. Pungent odor

安全性と法規制

GHS 分類	DangerH310 (66.7%): Fatal in contact with skin [Danger Acute toxicity, dermal]P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P337+P317, P361+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H310: Fatal in contact with skin [Danger Acute toxicity, dermal]
規制情報	Chemical: Butanal, 3-hydroxy-Butanal, 3-hydroxy-: 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）	Poison
火災危険	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:· Combustible material: may burn but does not ignite readily.
火災の可能性	A flammable liquid and fire hazard when exposed to heat or flame.
健康有害性	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:· TOXIC and/or CORROSIVEinhalation, ingestion or skin contact with material may cause severe injury or death.
有害性の概要	May cause skin and eye irritationToxic by inhalation, ingestion, and skin contact[CAMEO] An eye irritant[MSDSonline]
輸送番号・ガイド（DOT）	2839 153
反応性グループ	Alcohols and Polyols
Reactivity Profile	An aldehyde and alcohol. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermicthey are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.

用途

解説

アルドール．2分子のアセトアルデヒドをアルカリの存在下にアルドール縮合させると得られる．無色，無臭の液体．沸点77 ℃(2.1 kPa)．d16 1.109．水，エタノール，エーテルに易溶．常圧で蒸留すると大部分は脱水されてクロトンアルデヒドとなる．ブタジエンの製造，加硫促進剤，香料などに用いられる．アセトアルデヒドに水酸化ナトリウムまたは水酸化カリウムの水溶液を作用させると得られる。この反応は酸を触媒として用いてもおこるが、アルドールの合成法としては水酸化ナトリウムの水溶液を触媒とするのが適当で、1分子のアセトアルデヒドがもう1分子のアセトアルデヒドのカルボニル基=Oに付加してアルドールを生成する。この反応はアルドール反応とよばれている。アルドールはゴムの加硫促進剤、香料の合成原料などの用途をもつ。

使用

Acetaldol is manufactured by condensing of acetaldehyde in aqueous NaOH and is used to produce rubber vulcanizers, accelerators and age retardants, perfumes, and in ore flotation. It is a hypnotic and sedative.

一般的な説明

A clear white to yellow syrupy liquid. Denser than water. Flash point 150°F. Contact may irritate skin and eyes. Moderately toxic by ingestion, inhalation and skin absorption.

製法・合成法

純化方法

An ethereal solution of aldol is washed with a saturated aqueous solution of NaHCO3, then with water. The non-aqueous layer is dried with anhydrous CaCl2 and distilled immediately before use. The fraction, b 80-81o/20mm, is collected as a thick liquid which decomposes at 85o/atm. It is a sedative and a hypnotic but is used in perfumery. [Mason et al. J Am Chem Soc 76 2255 1954]. [Beilstein 1 H 824, 1 I 419, 1 II 868, 1 III 3195, 1 IV 3984.]