1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase ID: 82047
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: O1C(=O)C2(C(C(C1=O)CC2)(C)C)C
• Canonical SMILES: O=C1OC(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3
• InChIKey: VFZDNKRDYPTSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC Traditional name: 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• Synonyms: DL-CAMPHORIC ANHYDRIDE; 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione; (±)-Camphoric anhydride; (+/-)-樟脑酸酐

Database IDs

• CAS Number: 595-30-2
• EC Number: 209-861-9
• MDL Number: MFCD00067307
• Beilstein Number: 83114
• PubChem SID: 162069166
• PubChem CID: 94834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9455849
• LogD (pH = 7.4): 1.9455849
• Log P: 1.9455849
• Molar Refractivity: 45.8041 cm^3
• Polarizability: 18.563194 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225°C
• Boiling Point: 269-271°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05211804

MP Biomedicals Rare Chemical collection