(18O)water

• ChemBase ID: 134639
• Molecular Formular: H2O
• Molecular Mass: 20.015041
• Monoisotopic Mass: 20.01481106
• SMILES: [18OH2]
• Canonical SMILES: [18OH2]
• InChI: InChI=1S/H2O/h1H2/i1+2
• InChIKey: XLYOFNOQVPJJNP-NJFSPNSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^8O)water
• IUPAC Traditional name: (^1^8O)water
• Synonyms: Heavy-oxygen water;Oxygen-18 water; Water-18O; Heavy water-d2,18O; Unnormalized water-18O; Deuterium oxide-18O; 重氧水;氧18水; 水-18O; 氘化水-18O; 重水-d2,18O; 氧化氘-18O

Database IDs

• CAS Number: 14314-42-2
• MDL Number: MFCD00145527; MFCD00064503
• PubChem SID: 162228915; 24881831; 24859818; 24860023; 24872241
• PubChem CID: 105142

CALCULATED PROPERTIES

• Acid pKa: 15.7
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.652
• 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

PROPERTIES

Physical Property

• Melting Point: 0 °C(lit.); 3.8 °C(lit.)
• Boiling Point: 100 °C(lit.); 101.4 °C(lit.)
• Density: 1.11 g/mL at 20 °C(lit.); 1.189 g/mL at 25 °C; 1.204 g/mL at 25 °C; 1.216 g/mL at 25 °C
• Mass Shift: M+2; M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Grade: purum
• Isotopic Purity: ~95 atom % 18O; 10 atom % 18O; 50 atom % 18O; 75 atom % 18O; 95 atom % 18O; 97 atom % 18O; 98 atom % D; 99 atom % 18O; 99 atom % D
• Description: Normalized with respect to hydrogen
• Quality: ampule
• Mol. Weight: mol wt 18.70 by atom % calculation; mol wt 19.92 by atom % calculation; mol wt 19.96 by atom % calculation; mol wt 20.00 by atom % calculation; mol wt 20.99 by atom % calculation; mol wt 21.51 by atom % calculation; mol wt 21.91 by atom % calculation
• Linear Formula: D218O; H218O

DETAILS

Sigma Aldrich - 608548

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.

Sigma Aldrich - 332089

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.

Sigma Aldrich - 329878

Packaging
1 g in serum btl
250 mg in serum btl
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 - 608572

Packaging
1 g in glass bottle
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 - 95278

Packaging
vial with 1 g

Sigma Aldrich - 609757

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.

Sigma Aldrich - 487090

Packaging
1 g in serum bottle
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.