(3aR,6aS)-hexahydro-1H-cyclopenta[c]furan-1,3-dione

• ChemBase ID: 143103
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: C1C[C@@H]2[C@H](C1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1CCC2
• InChI: InChI=1S/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2/t4-,5+
• InChIKey: NMSRALOLNIBERV-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-hexahydro-1H-cyclopenta[c]furan-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
• Synonyms: cis-1,2-Cyclopentanedicarboxylic anhydride

Database IDs

• CAS Number: 35878-28-5
• EC Number: 252-773-0
• MDL Number: MFCD01311171
• Beilstein Number: 12396898
• PubChem SID: 162237325
• PubChem CID: 10920594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80250436
• LogD (pH = 7.4): 0.80250436
• Log P: 0.80250436
• Molar Refractivity: 32.2794 cm^3
• Polarizability: 13.087221 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 728136

Packaging
1 g in glass bottle