1,2,4-ブタントリオール
1,2,4-Butanetriol
基本情報
- CAS
3068-00-6- 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
- 形式電荷
- 0
- 複雑度
- 37.9
実験および物理化学的性質
PolymersOther Classes -> Alcohols and Polyols, Other
Physical Description
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
- 溶解性
- DMSO、水
- 外見
- 油
- 酸解離定数(Pka)
- 14.02 · 14.02±0.20(Predicted)
- 色
- 無色透明 厚い
- BRN
- 1733456 · 1733456
- Henry's Law Constant
- 7.1 · 7.1×105 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
- InChIKey
- ARXKVVRQIIOZGF-UHFFFAOYSA-N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
化学と産業
用途と製造
U.S. Production2023: <50,000 lb
Industry UsesOther
General Manufacturing Information
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
上流原料
下流製品
関連反応
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