1,2,4-ブタントリオール

1,2,4-Butanetriol

HCID 18302CAS 3068-00-6
部分構造検索類似構造を探す

基本情報

標準SMILES
OCCC(O)CO
InChIKey
ARXKVVRQIIOZGF-UHFFFAOYSA-N
分子式
C4H10O3
平均分子量
106.12 g/mol
単同位体質量
106.06299418

概要

1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a butane.

名称と識別子

優先名称
1,2,4-Butanetriol
IUPAC
butane-1,2,4-triol
現地名
1,2,4-ブタントリオール
英語名
1,2,4-Butanetriol
分子式
C4H10O3
分子量
106.12

名称と別名

1,2,4-BUTANETRIOL3068-00-62-Deoxyerythritol1,2,4-Trihydroxybutane1,3,4-ButanetriolTriol 1241,2,4-ButantriolDTXSID8044416NK798C370HNSC-60197DTXCID6024416CHEBI:88063
名称をさらに表示
1,2,4-ブタントリオールブタン-1,2,4-トリオールトリオール-124トリオール124(±)-1,2,4-ButanetriolQ2YQ1Qtriol124NSC 601974-ButanetriolButanetriol,97%trihydroxybutane
RefChem:71515221-323-5Butane-1,2,4-Triol(+/-)-1,2,4-ButanetriolMFCD00002929( inverted exclamation markA)-1,2,4-Butanetriol1,2,4-Butantriol [German]Butane-1,2,4-Triol, 1,2,4-Trihydroxybutane,

データベース識別子

CAS
3068-00-6
PubChem CID
18302
DTXSID
DTXSID8044416
ChEMBL
CHEMBL1356759
ChEBI
CHEBI:88063
UNII
NK798C370H
EC Number
221-323-5
Nikkaji
J71.197G

物性

構造計算による物性

XLogP
-1.4
極性表面積
60.7 Ų
水素結合供与体数
3
水素結合受容体数
3
回転可能結合数
3
重原子数
7

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other
Physical Description · 2 件

Liquid

Colorless to yellow liquid, miscible in water; [MSDSonline]

物理化学的性質

融点
-20 °C · -20°C
沸点
190 · 190-191 °C18 mm Hg(lit.)
比重(密度)
1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.473(lit.)
闪点
188 °C · 188°C
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clear yellow to slightly brownish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.1% (1 of 92) of reports.

Warning

H315 (98.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 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

Regulatory Information · 2 件

1,2,4-Butanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Butanetriol 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)

1,2,4-Butanetriol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (98.9%)

安全データ

wgk
1
tsca
TSCA listed
rtecs
EK7176000
hs_code
29054990
risk_code
36/37/38-20/21/22
消防法
危-4-3-III

化学と産業

用途と製造

U.S. Production2023: <50,000 lb
Industry UsesOther
General Manufacturing Information · 2 件

Other (requires additional information)

1,2,4-Butanetriol: ACTIVE

応用分野

用途有機合成原料、吸湿剤、溶剤。

使用1,2,4-Butanetriol was used as starting reagent during the synthesis of a series of quaternary ammonium lipids. It was also used in the synthesis of (-)-γ-amino-8-hydroxy butyric acid (GABOB), antiepileptic and hypotensive drug.

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

補足説明

定義ChEBI: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.

関連反応

17 件
反応記録を作成

関連ノート

読み込み中…