(2S)-2-[(undecyloxy)methyl]oxirane

• ChemBase ID: 135596
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCCCCOC[C@@H]1CO1
• Canonical SMILES: CCCCCCCCCCCOC[C@@H]1CO1
• InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-15-12-14-13-16-14/h14H,2-13H2,1H3/t14-/m1/s1
• InChIKey: HNJSJLKMMRCGKX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(undecyloxy)methyl]oxirane
• IUPAC Traditional name: (2S)-2-[(undecyloxy)methyl]oxirane
• Synonyms: (R)-(+)-Glycidyl undecyl ether; (R)-(+)-1,2-环氧-3-十一氧基丙烷

Database IDs

• CAS Number: 122608-92-8
• MDL Number: MFCD01321329
• PubChem SID: 162229870
• PubChem CID: 56972055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4016957
• LogD (pH = 7.4): 4.4016957
• Log P: 4.4016957
• Molar Refractivity: 67.8378 cm^3
• Polarizability: 27.173191 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.87 g/mL at 25 °C(lit.)
• Optical Rotation: [α]20/D +4.6°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 38-40-42/43
• Safety Statements: 23-26-36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H334-H351
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H28O2