4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

• ChemBase ID: 108724
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CCC(=O)OC1CC2(C)CCC1C2(C)C
• Canonical SMILES: CCC(=O)OC1CC2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C13H22O2/c1-5-11(14)15-10-8-13(4)7-6-9(10)12(13,2)3/h9-10H,5-8H2,1-4H3
• InChIKey: JFKFGMGWIPRQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
• IUPAC Traditional name: 4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
• Synonyms: ISOBORNYL PROPIONATE

Database IDs

• CAS Number: 2756-56-1
• EC Number: 220-410-5
• PubChem SID: 162094342
• PubChem CID: 17685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0531654
• LogD (pH = 7.4): 3.0531654
• Log P: 3.0531654
• Molar Refractivity: 59.1697 cm^3
• Polarizability: 23.978514 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208510

MP Biomedicals Rare Chemical collection