3-Butene-1,2-diol (HCID 10338)

概要

major industrial chemical; structure given in first source

名称と識別子

優先名称: 3-Butene-1,2-diol
IUPAC: but-3-ene-1,2-diol
現地名: 1-ブテン-3,4-ジオール
英語名: 3-Butene-1,2-diol
分子式: C4H8O2
分子量: 88.11

名称と別名

3-BUTENE-1,2-DIOL497-06-33,4-Dihydroxy-1-butene1,2-Dihydroxy-3-butenePP8001HM3TRefChem:499468207-835-1but-3-ene-1,2-diol1-Butene-3,4-diolMFCD0023941086161-40-23,4-Dihydroxy-1-butene; Erythrol;

名称をさらに表示

ブタ-3-エン-1,2-ジオールエリトロール3-ブテン-1,2-ジオール1-ブテン-3,4-ジオール3,4-ジヒドロキシ-1-ブテンErythrolEPB(TM) DIOL3-buten-1,2-diolR,S-3-BUTENE-1,2-DIOL(±)-3-Butene-1,2-Diol

EINECS 207-835-1Butene glycolAI3-07552CCRIS 9376( inverted exclamation markA)-3-Butene-1,2-diolUNII-PP8001HM3TSCHEMBL93405SCHEMBL4634738

データベース識別子

CAS: 497-06-3、86161-40-2
PubChem CID: 10338
DTXSID: DTXSID60870564
UNII: PP8001HM3T
EC Number: 207-835-1
Nikkaji: J25.059G

物性

構造計算による物性

XLogP: -0.5
極性表面積: 40.5 Å²
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: 2
重原子数: 6
形式電荷: 0
複雑度: 42.8

実験および物理化学的性質

PolymersPlastics & Rubber -> Other Monomers

Vapor Pressure0.24 [mmHg]

Physical DescriptionClear colorless liquid with a mild odor of alcohol; [Acros Organics MSDS]

物理化学的性質

融点: 15.1 °C · 15.1°C (estimate)
沸点: 195 °C/733 · 195 °C/733 mmHg (lit.)
比重(密度): 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.462
闪点: 222 °F · 222 °F
貯蔵温度: -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
酸解離定数(Pka): 13.68 · 13.68±0.20(Predicted)
比重: 1.047 · 1.047
色: 無色透明
BRN: 1633578 · 1633578
Henry's Law Constant: 7.8 · 7.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N
SMILES: C(O)C(O)C=C

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards Summary · 1 件

Causes changes in urine in 4-week inhalation studies of rats and mice; Causes other liver changes and hypoglycemia in acute intraperitoneal studies of mice; Intraperitoneal LD50 (rat) = 250 mg/kg; [RTECS] A reactive monomer that gradually polymerizes at room temperature; An irritant; [Acros Organics MSDS] See 1,4-Dihydroxy-2-butene and 3-Buten-2-ol.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

F: 10
wgk: 3
risk_code: 36/37/38-20/21/22
化審法: 新規公示化学物質（2011年4月1日以降届出）
hazard_code: Xn
safety_code: 36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

UsesMajor industrial chemical. [ChemIDplus]

応用分野 · 3 件

用途有機合成原料。

使用Decomposition product of Erythritol.

一般的な説明3,4-Dihydroxy-1-butene, also known as 3-butene-1,2-diol (BDdiol), is a metabolite of 1,3-butadiene. It forms the precursor for synthesizing different chiral building blocks. BDdiol can undergo oxidation to form hydroxymethylvinyl ketone (HMVK). 1,2-epoxy-3-butene (EB) on hydrolysis in the presence of epoxide hydrolases (EH) forms BDdiol.