ethyl 3-oxo-3-[(3R,5S,7s)-adamantan-1-yl]propanoate

• ChemBase ID: 140157
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CCOC(=O)CC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCOC(=O)CC(=O)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h10-12H,2-9H2,1H3/t10-,11+,12-,15-
• InChIKey: FOISHGXCIBGQJU-WUQLGEGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-[(3R,5S,7s)-adamantan-1-yl]propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-[(3R,5S,7s)-adamantan-1-yl]propanoate
• Synonyms: Ethyl 3-(1-adamantyl)-3-oxopropionate; 3-(1-金刚烷)-3-氧代丙酸乙酯

Database IDs

• CAS Number: 19386-06-2
• EC Number: 243-011-8
• MDL Number: MFCD00074741
• PubChem SID: 162234401; 24848992
• PubChem CID: 86861

CALCULATED PROPERTIES

• Acid pKa: 9.479535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1042867
• LogD (pH = 7.4): 3.1007335
• Log P: 3.1043322
• Molar Refractivity: 67.8012 cm^3
• Polarizability: 27.016909 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110 °C/0.06 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H22O3

DETAILS

Sigma Aldrich - 149969

Packaging
1, 10 g in glass bottle