1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

• ChemBase ID: 104158
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC1(C)C2CCC1(C)C(=O)C2=O
• Canonical SMILES: O=C1C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
• InChIKey: VNQXSTWCDUXYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
• IUPAC Traditional name: dl-bornane-2,3-dione
• Synonyms: DL-CAMPHORQUINONE; (+/-)-2,3-Bornanedione; (±)-Camphorquinone; d-2, 3-Bornanedione; (1S)-(+)-CAMPHORQUINONE; (1R)-(-)-CAMPHORQUINONE; (+/-)-樟脑醌

Database IDs

• CAS Number: 2767-84-2; 10373-78-1; 10334-26-6
• EC Number: 233-814-1; 220-446-1
• MDL Number: MFCD00064160
• Beilstein Number: 1909463
• PubChem SID: 162091039
• PubChem CID: 25208

CALCULATED PROPERTIES

• Acid pKa: 17.887276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6536038
• LogD (pH = 7.4): 2.6536038
• Log P: 2.6536038
• Molar Refractivity: 45.2629 cm^3
• Polarizability: 17.841835 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11
• TSCA Listed: 是

Product Information

• Purity: 98%; 99%; min 99%(no selenium)

DETAILS

MP Biomedicals - 05208772

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154922

(d-2, 3-Bornanedione)