(2,3,5,6-13C4)-1,4-dioxane

• ChemBase ID: 136229
• Molecular Formular: C4H8O2
• Molecular Mass: 92.07573935
• Monoisotopic Mass: 92.06584885
• SMILES: [13CH2]1[13CH2]O[13CH2][13CH2]O1
• Canonical SMILES: O1[13CH2][13CH2]O[13CH2][13CH2]1
• InChI: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1+1,2+1,3+1,4+1
• InChIKey: RYHBNJHYFVUHQT-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-^1^3C₄)-1,4-dioxane
• IUPAC Traditional name: (2,3,5,6-^1^3C₄)-1,4-dioxane
• Synonyms: 1,4-Dioxane-13C4; 1,4-二氧六环-13C4

Database IDs

• CAS Number: 1228182-37-3
• MDL Number: MFCD16621456
• PubChem SID: 162230500
• PubChem CID: 71309681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09395102
• LogD (pH = 7.4): -0.09395102
• Log P: -0.09395102
• Molar Refractivity: 22.087 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12 °C(lit.)
• Boiling Point: 100-102 °C(lit.)
• Flash Point: 41 °F; 5 °C
• Density: 1.08 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1165
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37-40-66
• Safety Statements: 9-16-36/37-46
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335-H351
• GHS Precautionary statements: P210-P261-P281-P305 + P351 + P338
• RID/ADR: UN 1165 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 92.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C4H8O2

DETAILS

Sigma Aldrich - 718556

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.