(2S)-2-hexyloxirane

• ChemBase ID: 153086
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCCC[C@H]1CO1
• Canonical SMILES: CCCCCC[C@@H]1OC1
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3/t8-/m0/s1
• InChIKey: NJWSNNWLBMSXQR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hexyloxirane
• IUPAC Traditional name: (2S)-2-hexyloxirane
• Synonyms: (S)-(-)-1-Octene oxide; (S)-(-)-2-Hexyloxirane; (S)-(-)-1,2-Epoxyoctane; (S)-(-)-1-辛烯氧化物; (S)-(-)-2-己基环氧乙烷; (S)-(-)-1,2-环氧辛烷

Database IDs

• CAS Number: 50418-68-3
• MDL Number: MFCD00270134
• Beilstein Number: 79914
• PubChem SID: 24868835; 162247226
• PubChem CID: 1620685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6703966
• LogD (pH = 7.4): 2.6703966
• Log P: 2.6703966
• Molar Refractivity: 38.3903 cm^3
• Polarizability: 15.430864 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 98.6 °F
• Density: 0.835 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.421
• Optical Rotation: [α]20/D -14.5±1°, c = 2.5% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥98.5:1.5 (HPLC)
• Empirical Formula (Hill Notation): C8H16O