methyl 2-(adamantan-1-yl)acetate

• ChemBase ID: 58475
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C1C2CC3(CC1CC(C3)C2)CC(=O)OC
• Canonical SMILES: COC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O2/c1-15-12(14)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
• InChIKey: MZIVXJGBKLZCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(adamantan-1-yl)acetate
• IUPAC Traditional name: methyl 2-(adamantan-1-yl)acetate
• Synonyms: Methyl 1-adamantylacetate; Methyl adamant-1-ylacetate

Database IDs

• CAS Number: 27174-71-6
• MDL Number: MFCD01073581
• PubChem SID: 162063238
• PubChem CID: 141339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4583046
• LogD (pH = 7.4): 2.4583046
• Log P: 2.4583046
• Molar Refractivity: 57.7066 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: 86°C/0.3mm

Safety Information

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