(2R)-2-pentyloxirane

• ChemBase ID: 142188
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCCC[C@@H]1CO1
• Canonical SMILES: CCCCC[C@@H]1CO1
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-7-6-8-7/h7H,2-6H2,1H3/t7-/m1/s1
• InChIKey: NMOFYYYCFRVWBK-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-pentyloxirane
• IUPAC Traditional name: (2R)-2-pentyloxirane
• Synonyms: (R)-2-Pentyloxirane; (R)-Heptene oxide; (R)-(+)-1,2-Epoxyheptane; (R)-2-戊基环氧乙烷; (R)-庚烯氧化物; (R)-(+)-1,2-环氧庚烷

Database IDs

• CAS Number: 110549-07-0
• MDL Number: MFCD00221500
• PubChem SID: 162236418
• PubChem CID: 11147691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.225828
• LogD (pH = 7.4): 2.225828
• Log P: 2.225828
• Molar Refractivity: 33.7893 cm^3
• Polarizability: 13.586596 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56 °C/30 mmHg(lit.)
• Flash Point: 20 °C; 68 °F
• Density: 0.836 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Grade: purum
• Empirical Formula (Hill Notation): C7H14O