1-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 180016
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C12(C3C(C(C=C1)C2)C(=O)OC3=O)C
• Canonical SMILES: O=C1OC(=O)C2C1C1C=CC2(C1)C
• InChI: InChI=1S/C10H10O3/c1-10-3-2-5(4-10)6-7(10)9(12)13-8(6)11/h2-3,5-7H,4H2,1H3
• InChIKey: KNRCVAANTQNTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 1-methyl-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: Methyl-5-norbornene-2,3-dicarboxylic anhydride; Methyl nadic anhydride; Methyl-5-norbornene-2,3-dicarboxylic anhydride, mixture of isomers, tech.; 甲基-5-降冰片烯-2,3-二羧酸酐, 异构体混合物, tech.

Database IDs

• CAS Number: 25134-21-8
• EC Number: 246-644-8
• MDL Number: MFCD00167036
• PubChem SID: 164235926
• PubChem CID: 32802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85094213
• LogD (pH = 7.4): 0.85094213
• Log P: 0.85094213
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.601458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-140°C/10mm
• Flash Point: 135°C(275°F)
• Density: 1.2320
• Refractive Index: 1.5052

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 9-23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H332-H315-H319-H335-H334
• GHS Precautionary statements: P285-P301+P310-P305+P351+P338-P302+P352-P405-P501A