3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 104609
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: CC1C2CCC3(C)C=CC(=O)C(=C3C2OC1=O)C
• Canonical SMILES: CC1C(=O)OC2C1CCC1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
• InChIKey: XJHDMGJURBVLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: santonin
• Synonyms: a-Santonin; 1-a-Santonin; Santonic anhydride; SANTONIN

Database IDs

• CAS Number: 481-06-1
• EC Number: 207-560-7
• PubChem SID: 162092287
• PubChem CID: 5156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6011767
• LogD (pH = 7.4): 2.6011767
• Log P: 2.6011767
• Molar Refractivity: 68.8324 cm^3
• Polarizability: 26.52878 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-173°C

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• RTECS: LE3150000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02156582

Crystalline
Purity: 98%

MP Biomedicals - 05218255

MP Biomedicals Rare Chemical collection