2-[(dodecyloxy)methyl]oxirane; 2-[(tetradecyloxy)methyl]oxirane; 2-[(tridecyloxy)methyl]oxirane

• ChemBase ID: 149476
• Molecular Formular: C48H96O6
• Molecular Mass: 769.27224
• Monoisotopic Mass: 768.72069079
• SMILES: CCCCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCOCC1CO1
• Canonical SMILES: CCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCCCOCC1CO1
• InChI: InChI=1S/C17H34O2.C16H32O2.C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-17-16-19-17;1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-16-15-18-16;1-2-3-4-5-6-7-8-9-10-11-12-16-13-15-14-17-15/h17H,2-16H2,1H3;16H,2-15H2,1H3;15H,2-14H2,1H3
• InChIKey: CKNWGKWITWNVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dodecyloxy)methyl]oxirane; 2-[(tetradecyloxy)methyl]oxirane; 2-[(tridecyloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(dodecyloxy)methyl]oxirane; 2-[(tetradecyloxy)methyl]oxirane; 2-[(tridecyloxy)methyl]oxirane
• Synonyms: Dodecyl and tetradecyl glycidyl ethers; 十二烷基和十四烷基缩水甘油醚

Database IDs

• CAS Number: 68609-97-2
• EC Number: 271-846-8
• MDL Number: MFCD00192120
• PubChem SID: 162243641
• PubChem CID: 56846565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7354016
• LogD (pH = 7.4): 5.7354016
• Log P: 5.7354016
• Molar Refractivity: 81.6408 cm^3
• Polarizability: 32.706436 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• RTECS: RR0562500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-43
• Safety Statements: 24-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: technical grade
• Equivalent Weight: ≥0.32

DETAILS

Sigma Aldrich - 412848

Packaging
250 mL in glass bottle