calcium (13C)carbonate

• ChemBase ID: 146873
• Molecular Formular: CCaO3
• Molecular Mass: 101.07955484
• Monoisotopic Mass: 100.95068968
• SMILES: [13C](=O)([O-])[O-].[Ca+2]
• Canonical SMILES: [O-][13C](=O)[O-].[Ca+2]
• InChI: InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/i1+1
• InChIKey: VTYYLEPIZMXCLO-YTBWXGASSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (^1^3C)carbonate
• IUPAC Traditional name: calcium (^1^3C)carbonate
• Synonyms: Calcium carbonate-13C; 碳酸钙-13C

Database IDs

• CAS Number: 287389-46-2
• MDL Number: MFCD01075577
• PubChem SID: 24872712; 162241065
• PubChem CID: 16213538

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 31.1724 cm^3
• Polarizability: 3.6386902 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 825 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 101.06 by atom % calculation
• Linear Formula: Ca13CO3

DETAILS

Sigma Aldrich - 492027

Packaging
5 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.