8-oxatricyclo[7.4.0.02,7]trideca-4,11-diene-7-carbaldehyde

• ChemBase ID: 156800
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1C=CCC2C1C1CC=CCC1(O2)C=O
• Canonical SMILES: O=CC12CC=CCC2C2C(O1)CC=CC2
• InChI: InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2
• InChIKey: XNYGOEGATLFFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-4,11-diene-7-carbaldehyde
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-4,11-diene-7-carbaldehyde
• Synonyms: 1,5a,6,9,9a,9b-Hexahydro-4a(4H)-dibenzofurancarboxaldehyde; MGK 11; 二环丁并四氢糠醛; 牛蝇畏

Database IDs

• CAS Number: 126-15-8
• EC Number: 204-773-7
• MDL Number: MFCD00059690
• Beilstein Number: 11685
• PubChem SID: 162250937
• PubChem CID: 31341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9238439
• LogD (pH = 7.4): 1.9238439
• Log P: 1.9238439
• Molar Refractivity: 60.4121 cm^3
• Polarizability: 22.76729 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 154 °C; 309.2 °F
• Refractive Index: n20/D 1.520-1.530

Safety Information

• RTECS: HP5075000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Description: technical mixture
• Empirical Formula (Hill Notation): C13H16O2

DETAILS

Sigma Aldrich - 36167

Legal Information
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