(2,4,6-13C3)-1,3,5-trioxane

• ChemBase ID: 135535
• Molecular Formular: C3H6O3
• Molecular Mass: 93.05590451
• Monoisotopic Mass: 93.04175857
• SMILES: [13CH2]1O[13CH2]O[13CH2]O1
• Canonical SMILES: O1[13CH2]O[13CH2]O[13CH2]1
• InChI: InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2/i1+1,2+1,3+1
• InChIKey: BGJSXRVXTHVRSN-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)-1,3,5-trioxane
• IUPAC Traditional name: (2,4,6-^1^3C₃)-1,3,5-trioxane
• Synonyms: 1,3,5-Trioxane-13C3; S-Trioxane-13C3; 1,3,5-三噁烷-13C3; S-三噁烷-13C3

Database IDs

• CAS Number: 1173023-43-2
• MDL Number: MFCD09842731
• PubChem SID: 162229809
• PubChem CID: 71309297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1893763
• LogD (pH = 7.4): 0.1893763
• Log P: 0.1893763
• Molar Refractivity: 17.559 cm^3
• Polarizability: 7.737708 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C
• Flash Point: 113 °F; 45 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 63-11-37
• Safety Statements: 36/37-46
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H361
• GHS Precautionary statements: P210-P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Empirical Formula (Hill Notation): 13C3H6O3

DETAILS

Sigma Aldrich - 680311

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.