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

• ChemBase ID: 123396
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-1,3,5-trioxane
• IUPAC Systematic name: 2,4,6-trimethyl-1,3,5-trioxane
• IUPAC Traditional name: paral
• Synonyms: 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; 三聚醋醛; 仲醛; 三聚乙醛

Database IDs

• CAS Number: 123-63-7
• EC Number: 204-639-8
• MDL Number: MFCD00036208
• Beilstein Number: 80142
• PubChem SID: 24898662; 162217749; 24886966
• PubChem CID: 31264
• CHEBI ID: 27909
• ATC CODE: N05CC05
• CHEMBL: 1410743
• Chemspider ID: 21106173
• MeSH Name: Paraldehyde
• Unique Ingredient Identifier: S6M3YBG8QA
• Wikipedia Title: Paraldehyde

CALCULATED PROPERTIES

• Polarizability: 13.178978 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8779749
• LogD (pH = 7.4): 0.8779749
• Log P: 0.8779749
• Molar Refractivity: 32.0859 cm^3

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Melting Point: 12°C
• Boiling Point: 123-124 °C; 124°C
• Flash Point: 24 °C; 75.2 °F
• Density: 0.994 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.405

Safety Information

• RTECS: YK0525000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1264
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R10 R20 R21 R22 R34 R45
• Safety Statements: 29; R
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: 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
• Drug Control: USDEA Schedule IV

Pharmacology Properties

• Admin Routes: Oral/Rectal/Injection
• Legal Status: POM (UK)
• Pregnancy Category: C (US)

Product Information

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

DETAILS

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
Sales restrictions may apply
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