(1S,5R)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase ID: 151543
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C[C@]12CC[C@H](C1(C)C)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)[C@@]2(C([C@H]1CC2)(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/t6-,10+/m0/s1
• InChIKey: VFZDNKRDYPTSTP-QUBYGPBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC Traditional name: (1S,5R)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• Synonyms: (±)-1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione; (±)-Camphoric acid anhydride; (±)-1,8,8-三甲基-3-氧杂二环[3.2.1]辛烷-2,4-二酮; (±)-樟脑酸酐

Database IDs

• CAS Number: 76-32-4
• EC Number: 200-952-9
• MDL Number: MFCD00067307
• Beilstein Number: 6582434
• PubChem SID: 24850837; 162245696
• PubChem CID: 11788648

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: 222-225 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C10H14O3