(2-13C)acetyl (2-13C)acetate

• ChemBase ID: 134744
• Molecular Formular: C4H6O3
• Molecular Mass: 104.07394968
• Monoisotopic Mass: 104.03840373
• SMILES: [13CH3]C(=O)OC(=O)[13CH3]
• Canonical SMILES: [13CH3]C(=O)OC(=O)[13CH3]
• InChI: InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1,2+1
• InChIKey: WFDIJRYMOXRFFG-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)acetyl (2-^1^3C)acetate
• IUPAC Traditional name: (2-^1^3C)acetyl (2-^1^3C)acetate
• Synonyms: Acetic anhydride-2,2′-13C2; Acetic anhydride-2,2′-13C2,d6; 乙酸酐-2,2′-13C2; 乙酸酐-2,2′-13C2,d6

Database IDs

• CAS Number: 285977-80-2; 98006-45-2
• MDL Number: MFCD00190253; MFCD00083863
• PubChem SID: 162229020; 24872310
• PubChem CID: 12196115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31251943
• LogD (pH = 7.4): -0.31251943
• Log P: -0.31251943
• Molar Refractivity: 22.082 cm^3
• Polarizability: 9.04463 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -73 °C(lit.)
• Boiling Point: 138-140 °C(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 1.101 g/mL at 25 °C; 1.164 g/mL at 25 °F
• Refractive Index: n20/D 1.39(lit.)
• Mass Shift: M+2; M+8

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1715
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H332-H314; H226-H302-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1715 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 104.07 by atom % calculation; mol wt 110.03 by atom % calculation
• Linear Formula: (13CD3CO)2O; (13CH3CO)2O

DETAILS

Sigma Aldrich - 487848

Packaging
250 mg in ampule
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.

Sigma Aldrich - 586609

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.