4-ヒドロキシ-2-ブタノン

4-Hydroxy-2-Butanone

HCID 111509CAS 590-90-9
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)CCO
InChIKey
LVSQXDHWDCMMRJ-UHFFFAOYSA-N
分子式
C4H8O2
平均分子量
88.11 g/mol
単同位体質量
88.0524295

概要

4-hydroxybutan-2-one is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a methyl ketone and a beta-hydroxy ketone. It is functionally related to a butan-2-one.

名称と識別子

優先名称
4-Hydroxy-2-Butanone
IUPAC
4-hydroxybutan-2-one
現地名
4-ヒドロキシ-2-ブタノン
英語名
4-Hydroxy-2-butanone
分子式
C4H8O2
分子量
88.11

名称と別名

4-Hydroxy-2-butanone4-Hydroxybutan-2-one590-90-92-Butanone, 4-hydroxy-Methylolacetone3-Oxo-1-butanol3-OxobutanolMonomethylolacetoneTCM0BJ44MF4H2B compoundNSC-41219DTXSID4060442
名称をさらに表示
4-ヒドロキシ-2-ブタノン4-ヒドロキシブタン-2-オンケトブタノール2-ヒドロキシエチルメチルケトン1-ヒドロキシ-3-ブタノン4-ヒドロキシ-2-ブタノン, 95%CH3C(O)CH2CH2OHButanone glycolH**4-HYDROXY-2-BUTANONEketobutanol
CHEBI:41268RefChem:99148DTXCID2042519209-693-63-Ketobutan-1-ol4-Butanol-2-one2-Hydroxyethyl methyl ketoneMFCD00059005

データベース識別子

CAS
590-90-9、68648-26-0
PubChem CID
111509
DTXSID
DTXSID4060442
ChEBI
CHEBI:41268
UNII
TCM0BJ44MF
EC Number
209-693-6
Nikkaji
J24.210A

物性

構造計算による物性

XLogP
-0.8
極性表面積
37.3 Ų
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

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
SolventsSolvents -> Other Solvents
SpringerMaterials PropertiesDiamagnetic susceptibility
Vapor Pressure0.85 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点
15 °C · 15°C (estimate)
沸点
73 · 73-76 °C/12 mmHg (lit.)
比重(密度)
1.023 g/mL · 1.023 g/mL at 25 °C (lit.)
屈折率
1.43 · 1.430
闪点
91 °F · 91°F
貯蔵温度
2 · under inert gas (nitrogen or Argon) at 2-8°C

化学的性質

化学的特性Colourless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (27.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 154 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 17-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16317
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See 3-Hydroxy-3-methyl-2-butanone.
Hazard Classes and CategoriesFlam. Liq. 3 (27.3%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 1993
hs_code
29144000
risk_code
10
化審法
(2)-3210

化学と産業

用途と製造

General Manufacturing Information2-Butanone, 4-hydroxy-: ACTIVE
応用分野 · 2 件

使用4-Hydroxy-2-butanone is used in the preparation of fused benzazepine molecules as selective D3 receptor antagonists with pharmaceutical activity. It is also used in the preparation of verrucarin and mevalonic acid lactone. Further, it is used to prepare 3-buten-2-one through dehydration over an anatase titanium dioxide catalyst. It is also employed in the preparation of 4-methyl-5-hydroxymethylthiazole, (±)-lineatin and beta-hydroxylactones.

一般的な説明4-Hydroxy-2-butanone is an important pharmaceutical intermediate. Gas phase reaction of the OH radicals with 4-hydroxy-2-butanone has been investigated by absolute rate method.

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

補足説明

定義ChEBI: A beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4.

関連反応

42 件
反応記録を作成

関連ノート

読み込み中…