8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

• ChemBase ID: 110711
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: CC1=CC2CC1C1C2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C2C1C1CC2C=C1C
• InChI: InChI=1S/C10H10O3/c1-4-2-5-3-6(4)8-7(5)9(11)13-10(8)12/h2,5-8H,3H2,1H3
• InChIKey: JIYNFFGKZCOPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
• IUPAC Traditional name: 8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
• Synonyms: METHYL NADIC ANHYDRIDE

Database IDs

• CAS Number: 25134-21-8
• EC Number: 246-644-8
• PubChem SID: 162095984
• PubChem CID: 520186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79425627
• LogD (pH = 7.4): 0.79425627
• Log P: 0.79425627
• Molar Refractivity: 44.973 cm^3
• Polarizability: 17.601458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RB9100000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05216015

MP Biomedicals Rare Chemical collection