2,4,6-trimethyl-1,3,5-trioxane

• ChemBase编号: 123396
• 分子式: C6H12O3
• 平均质量: 132.15768
• 单一同位素质量: 132.07864424
• SMILES: O1C(OC(OC1C)C)C
• Canonical SMILES: CC1OC(C)OC(O1)C
• InChI: InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
• InChIKey: SQYNKIJPMDEDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-1,3,5-trioxane
• IUPAC系统名: 2,4,6-trimethyl-1,3,5-trioxane
• IUPAC传统名: paral
• 别名: 三聚醋醛; 仲醛; 三聚乙醛; 2,4,6-trimethyl-1,3,5-trioxane; Acetaldehyde trimer; Paracetaldehyde; Paraldehyde; 2,4,6-Trimethyl-1,3,5-trioxacyclohexane; s-Trimethyltrioxymethylene; NSC 9799; Paraldehyde

登记号

• CAS号: 123-63-7
• EC号: 204-639-8
• MDL号: MFCD00036208
• Beilstein号: 80142
• PubChem SID: 24898662; 24886966; 162217749
• PubChem CID: 31264
• CHEBI ID: 27909
• ATC码: N05CC05
• CHEMBL: 1410743
• Chemspider ID: 21106173
• 医学主题词(MeSH): Paraldehyde
• 美国药典/FDA物质标识码: S6M3YBG8QA
• 维基百科标题: Paraldehyde

理论计算性质

• 极化性: 13.178978 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8779749
• LogD (pH = 7.4): 0.8779749
• Log P: 0.8779749
• 摩尔折射率: 32.0859 cm^3

分子性质

理化性质

• 溶解度: insoluble in water
• 熔点: 12°C
• 沸点: 123-124 °C; 124°C
• 闪点: 24 °C; 75.2 °F
• 密度: 0.994 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.405

安全信息

• RTECS编号: YK0525000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1264
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10; R10 R20 R21 R22 R34 R45
• 安全公开号: 29; R
• GHS危险品标识: GHS02
• GHS警示词: Warning
• GHS危险声明: H226
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1264 3/PG 3
• 毒品管制信息: USDEA Schedule IV

药理学性质

• 给药途径: Oral/Rectal/Injection
• 法定药品分级: POM (UK)
• 妊娠期药物分类: C (US)

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC)
• Empirical Formula (Hill Notation): C6H12O3

详细说明

Sigma Aldrich - P5520

Biochem/physiol Actions
速效安眠；高剂量时可抗惊厥；用于治疗震颤性谵妄
Application
Reactant involved in:
• Modified Sanford reaction1
• Synthesis of N-arylbenzoquinaldinium derivatives with antimicrobial activity2
• Hydroformylation of alkenylamines3
• Studies of molecules with inhibitory activity against HIV-1 integrase4
• Irregular Wittig reactions for the formation of α-hydroxyketones5

Sigma Aldrich - 76260

Other Notes
可能实行销售限制
Application
Reactant involved in:
• Modified Sanford reaction1
• Synthesis of N-arylbenzoquinaldinium derivatives with antimicrobial activity2
• Hydroformylation of alkenylamines3
• Studies of molecules with inhibitory activity against HIV-1 integrase4
• Irregular Wittig reactions for the formation of α-hydroxyketones5