ethyl adamantane-1-carboxylate

• ChemBase ID: 58427
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C1C2CC3(CC1CC(C2)C3)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
• InChIKey: SYEXGNJRYPOUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl adamantane-1-carboxylate
• IUPAC Traditional name: ethyl adamantane-1-carboxylate
• Synonyms: Ethyl adamantane-1-carboxylate; Adamantane-1-carboxylic acid ethyl ester; Ethyl adamantane-1-carboxylate; 1-金刚烷甲酸乙酯

Database IDs

• CAS Number: 2094-73-7
• EC Number: 218-253-2
• MDL Number: MFCD00078272
• Beilstein Number: 2050027
• PubChem SID: 162063190
• PubChem CID: 123141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8824782
• LogD (pH = 7.4): 2.8824782
• Log P: 2.8824782
• Molar Refractivity: 57.906 cm^3
• Polarizability: 23.250896 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C/1mm
• Refractive Index: 1.4890

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98+%