adamantan-1-yl 2-methylprop-2-enoate

• ChemBase ID: 88607
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O(C12CC3CC(C1)CC(C3)C2)C(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,1,3-8H2,2H3
• InChIKey: MZVABYGYVXBZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantan-1-yl 2-methylprop-2-enoate
• IUPAC Traditional name: adamantan-1-yl 2-methylprop-2-enoate
• Synonyms: Tricyclo[3.3.1.1~3,7~]dec-1-yl 2-methylprop-2-enoate; 1-[(2-Methylacryloyl)oxy]adamantane; Adamant-1-yl methacrylate

Database IDs

• CAS Number: 16887-36-8
• MDL Number: MFCD08703330
• PubChem SID: 162075529
• PubChem CID: 10955092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3991315
• LogD (pH = 7.4): 3.3991315
• Log P: 3.3991315
• Molar Refractivity: 62.0344 cm^3
• Polarizability: 24.85028 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/3mm
• Density: 1.0495
• Refractive Index: 1.4992

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive