(2R)-2-butyloxirane

• ChemBase ID: 138444
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCCC[C@@H]1CO1
• Canonical SMILES: CCCC[C@@H]1CO1
• InChI: InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m1/s1
• InChIKey: WHNBDXQTMPYBAT-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-butyloxirane
• IUPAC Traditional name: (2R)-2-butyloxirane
• Synonyms: (R)-2-Butyloxirane; (R)-Hexene oxide; (R)-(+)-1,2-Epoxyhexane; (R)-2-丁基环氧乙烷; (R)-己烯氧化物; (R)-(+)-1,2-环氧己烷

Database IDs

• CAS Number: 104898-06-8
• MDL Number: MFCD00135164
• PubChem SID: 24871331; 162232700
• PubChem CID: 1560627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7812593
• LogD (pH = 7.4): 1.7812593
• Log P: 1.7812593
• Molar Refractivity: 29.1883 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 0.831 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)
• Optical Rotation: [α]25/D +13°, neat

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12O