7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

• ChemBase ID: 146043
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C1CC2C(O2)CC1COC(=O)C1CCC2C(C1)O2
• Canonical SMILES: O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2
• InChI: InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2
• InChIKey: YXALYBMHAYZKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• IUPAC Traditional name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• Synonyms: 3,4-Epoxycyclohexylmethyl 3,4-epoxycyclohexanecarboxylate; 7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate; 3,4-环氧环己基甲基3,4-环氧环己基甲酸酯

Database IDs

• CAS Number: 2386-87-0
• EC Number: 219-207-4
• MDL Number: MFCD00440900
• PubChem SID: 24865432; 162240242
• PubChem CID: 16949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5504967
• LogD (pH = 7.4): 1.5504967
• Log P: 1.5504967
• Molar Refractivity: 63.4018 cm^3
• Polarizability: 25.797277 Å^3
• Polar Surface Area: 51.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37 °C(lit.)
• Flash Point: 118 °C; 245 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• RTECS: RN7750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C14H20O4

DETAILS

Sigma Aldrich - 407208

Packaging
50, 250 mL in poly bottle