1,6-bis({7-oxabicyclo[4.1.0]heptan-3-ylmethyl}) hexanedioate

• ChemBase ID: 136925
• Molecular Formular: C20H30O6
• Molecular Mass: 366.4486
• Monoisotopic Mass: 366.20423868
• SMILES: C1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC1CCC2C(C1)O2
• Canonical SMILES: O=C(OCC1CCC2C(C1)O2)CCCCC(=O)OCC1CCC2C(C1)O2
• InChI: InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2
• InChIKey: DJUWPHRCMMMSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis({7-oxabicyclo[4.1.0]heptan-3-ylmethyl}) hexanedioate; 1,6-bis({7-oxabicyclo[4.1.0]heptan-3-yl}methyl) hexanedioate
• IUPAC Traditional name: 1,6-bis({7-oxabicyclo[4.1.0]heptan-3-ylmethyl}) hexanedioate
• Synonyms: Bis(3,4-epoxycyclohexylmethyl) adipate; Bis(7-oxabicyclo[4.1.0]heptan-3-ylMethyl) adipate; 双(3,4-环氧环己基甲基)己二酸酯

Database IDs

• CAS Number: 3130-19-6
• EC Number: 221-518-5
• MDL Number: MFCD00191811
• PubChem SID: 24865353; 162231192
• PubChem CID: 18410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.411172
• LogD (pH = 7.4): 2.411172
• Log P: 2.411172
• Molar Refractivity: 92.809 cm^3
• Polarizability: 37.63203 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.149 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• RTECS: MO1880550
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H30O6