(2R)-2-[(heptyloxy)methyl]oxirane

• ChemBase ID: 138109
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCCOC[C@H]1CO1
• Canonical SMILES: CCCCCCCOC[C@H]1CO1
• InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-11-8-10-9-12-10/h10H,2-9H2,1H3/t10-/m0/s1
• InChIKey: INSCMIFABOJDRE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(heptyloxy)methyl]oxirane
• IUPAC Traditional name: (2R)-2-[(heptyloxy)methyl]oxirane
• Synonyms: (R)-(+)-Glycidyl heptyl ether; (R)-(+)-缩水甘油基庚醚

Database IDs

• CAS Number: 121906-44-3
• MDL Number: MFCD00800310
• PubChem SID: 162232367
• PubChem CID: 22831356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.623421
• LogD (pH = 7.4): 2.623421
• Log P: 2.623421
• Molar Refractivity: 49.4338 cm^3
• Polarizability: 19.801666 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71 °C/2 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.895 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Optical Rotation: [α]20/D +8.6°, 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): C10H20O2