(2H16)adamantane

• ChemBase ID: 135580
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: [C@@H]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
• InChIKey: ORILYTVJVMAKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₆)adamantane
• IUPAC Traditional name: (^2H₁₆)adamantane
• Synonyms: Adamantane-d16; 金刚烷-d16

Database IDs

• CAS Number: 30470-60-1
• MDL Number: MFCD00143556
• PubChem SID: 162229854; 24881131
• PubChem CID: 12232063

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8880365
• LogD (pH = 7.4): 2.8880365
• Log P: 2.8880365
• Molar Refractivity: 42.196 cm^3
• Polarizability: 16.98449 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212 °C (subl.)(lit.)
• Mass Shift: M+16

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 152.013 by atom % calculation
• Empirical Formula (Hill Notation): C10D16

DETAILS

Sigma Aldrich - 586668

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.