(1r,3r,5r,7r)-adamantan-2-one

• ChemBase ID: 1885
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=C1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3
• Canonical SMILES: O=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+
• InChIKey: IYKFYARMMIESOX-SPJNRGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r,5r,7r)-adamantan-2-one
• IUPAC Traditional name: @adamantanone; adamantanone
• Synonyms: Adamantanone; 2-Adamantanone; 2-金刚烷酮

Database IDs

• CAS Number: 700-58-3
• EC Number: 211-847-2
• MDL Number: MFCD00074737
• Beilstein Number: 1210235
• PubChem SID: 24866889; 24845205; 24848757; 46505277; 160965340
• PubChem CID: 64151

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2207532
• LogD (pH = 7.4): 2.2207532
• Log P: 2.2207532
• Molar Refractivity: 42.8892 cm^3
• Polarizability: 17.032516 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -2.65
• Solubility (Water): 3.35e-01 g/l

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: ~260 °C; 256-258 °C (subl.)(lit.)

Safety Information

• RTECS: AU5018000
• German water hazard class: 2
• Risk Statements: 52
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum; ReagentPlus®
• Purified By: sublimation
• Empirical Formula (Hill Notation): C10H14O

DETAILS

DrugBank - DB02125

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 146048

Packaging
25, 100 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC