(3ar,6ar)-3a,6a-dimethyl-octahydropentalene-2,5-dione

• ChemBase ID: 149951
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C[C@@]12[C@@](CC(=O)C1)(CC(=O)C2)C
• Canonical SMILES: O=C1C[C@]2([C@](C1)(C)CC(=O)C2)C
• InChI: InChI=1S/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+
• InChIKey: KGZWVKASYOPUET-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-3a,6a-dimethyl-octahydropentalene-2,5-dione
• IUPAC Traditional name: (3ar,6ar)-3a,6a-dimethyl-tetrahydropentalene-2,5-dione
• Synonyms: cis-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione; 顺-1,5-二甲基二环[3.3.0]辛烷-3,7-二酮

Database IDs

• CAS Number: 21170-10-5
• EC Number: 244-255-8
• MDL Number: MFCD00003772
• PubChem SID: 162244113; 24853195
• PubChem CID: 89460

CALCULATED PROPERTIES

• Acid pKa: 19.760975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0193831
• LogD (pH = 7.4): 1.0193831
• Log P: 1.0193831
• Molar Refractivity: 45.134 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: 228-230 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - 220841

Packaging
1 g in glass bottle