1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate

• ChemBase ID: 144903
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
• Canonical SMILES: CC(CC(=O)OC1CC2C(C1(C)CC2)(C)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
• InChIKey: MPYYVGIJHREDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
• IUPAC Traditional name: d-bornyl isovalerate
• Synonyms: (-)-Bornyl isovalerate; (-)-异戊酸冰片酯

Database IDs

• CAS Number: 76-50-6
• EC Number: 200-966-5
• MDL Number: MFCD00053464
• PubChem SID: 162239115; 24900679
• PubChem CID: 60968
• FEMA ID: 2165
• Council of Europe Number: 451
• Flavis Number: 9.456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.862707
• LogD (pH = 7.4): 3.862707
• Log P: 3.862707
• Molar Refractivity: 68.2423 cm^3
• Polarizability: 27.663206 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-260 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.949 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Optical Rotation: [α]20/D -32.5°, neat

Safety Information

• RTECS: EK7902550
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C15H26O2