2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane

• ChemBase ID: 147879
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: C1CC(CCC1COCC1CO1)COCC1CO1
• Canonical SMILES: O(CC1OC1)CC1CCC(CC1)COCC1OC1
• InChI: InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2
• InChIKey: VQMQXWYQIIUJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane
• IUPAC Traditional name: 2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane
• Synonyms: 1,4-Cyclohexanedimethanol diglycidyl ether, mixture of cis and trans; 1,4-环己烷二甲醇缩水甘油醚（顺反异构体混合物）

Database IDs

• CAS Number: 14228-73-0
• EC Number: 238-098-4
• MDL Number: MFCD00040698
• PubChem SID: 24860512; 162242061
• PubChem CID: 61718

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4927866
• LogD (pH = 7.4): 1.4927866
• Log P: 1.4927866
• Molar Refractivity: 67.3984 cm^3
• Polarizability: 27.125124 Å^3
• Polar Surface Area: 43.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)
• Vapor Pressure: 11.4 mmHg ( 25 °C)
• Vapor Density: >1 (vs air)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C14H24O4

DETAILS

Sigma Aldrich - 338028

Packaging
100, 500 mL in poly bottle