(2H3)acetyl (2H3)acetate

• ChemBase ID: 106252
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: CC(=O)OC(=O)C
• Canonical SMILES: CC(=O)OC(=O)C
• InChI: InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
• InChIKey: WFDIJRYMOXRFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)acetyl (^2H₃)acetate; acetyl acetate
• IUPAC Traditional name: (^2H₃)acetyl (^2H₃)acetate; acetic anhydride
• Synonyms: ACETIC ANHYDRIDE-D₆; Acetic anhydride-d6; 乙酸酐-d6

Database IDs

• CAS Number: 16649-49-3
• EC Number: 240-697-0
• MDL Number: MFCD00044225
• Beilstein Number: 1910689
• PubChem SID: 162087291; 24850518
• PubChem CID: 2723966

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: 1.143 g/mL at 25 °C
• Refractive Index: n20/D 1.3875(lit.)
• Mass Shift: M+6

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-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1715 8/PG 2

Product Information

• Purity: 98%
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 108.07 by atom % calculation
• Linear Formula: (CD3CO)2O

DETAILS

MP Biomedicals - 02521500

(CD₃CO)₂O
Purity: 98% D atom

Sigma Aldrich - 175641

Packaging
1, 5 g 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.