1,2-bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

• ChemBase ID: 149207
• Molecular Formular: C14H20O6
• Molecular Mass: 284.305
• Monoisotopic Mass: 284.12598836
• SMILES: C1CCC(C(C1)C(=O)OCC1CO1)C(=O)OCC1CO1
• Canonical SMILES: O=C(C1CCCCC1C(=O)OCC1OC1)OCC1OC1
• InChI: InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
• InChIKey: XFUOBHWPTSIEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
• Synonyms: Diglycidyl hexahydrophthalate; Diglycidyl 1,2-cyclohexanedicarboxylate; 六氢邻苯二甲酸二缩水甘油酯; 环己烷-1,2-二羧酸二缩水甘油酯

Database IDs

• CAS Number: 5493-45-8
• EC Number: 226-826-3
• MDL Number: MFCD00128914
• PubChem SID: 162243375; 24865827
• PubChem CID: 21660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0872223
• LogD (pH = 7.4): 1.0872223
• Log P: 1.0872223
• Molar Refractivity: 67.1134 cm^3
• Polarizability: 27.38025 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-205 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.22 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)

Safety Information

• RTECS: GU9070000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-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

• Empirical Formula (Hill Notation): C14H20O6

DETAILS

Sigma Aldrich - 412856

Packaging
50 mL in poly bottle