(16O)water

• ChemBase ID: 145460
• Molecular Formular: H2O
• Molecular Mass: 18.01079462
• Monoisotopic Mass: 18.01056468
• SMILES: [16OH2]
• Canonical SMILES: [16OH2]
• InChI: InChI=1S/H2O/h1H2/i1+0
• InChIKey: XLYOFNOQVPJJNP-IGMARMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^6O)water
• IUPAC Traditional name: (^1^6O)water
• Synonyms: Water-16O; 水-16O

Database IDs

• CAS Number: 7732-18-5
• EC Number: 231-791-2
• MDL Number: MFCD00167447
• PubChem SID: 162239666; 24859819
• PubChem CID: 10214376

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.652
• Log P: -0.652
• Molar Refractivity: 3.7 cm^3
• Polarizability: 1.4714895 Å^3
• Polar Surface Area: 25.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.7
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.652

PROPERTIES

Physical Property

• Melting Point: 0 °C(lit.)
• Boiling Point: 100 °C(lit.)
• Density: 1.000 g/mL at 25 °C
• Mass Shift: depleted

Safety Information

• RTECS: ZC0110000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Isotopic Purity: 99.99 atom % 16O
• Description: 17O, 18O-depleted; Normalized with respect to hydrogen
• Mol. Weight: mol wt 18.01 by atom % calculation
• Linear Formula: H216O

DETAILS

Sigma Aldrich - 329886

Packaging
10 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.