2-hexyloxirane

• ChemBase ID: 122896
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: O1CC1CCCCCC
• Canonical SMILES: CCCCCCC1OC1
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3
• InChIKey: NJWSNNWLBMSXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyloxirane
• IUPAC Traditional name: 2-hexyloxirane
• Synonyms: 1-Octene oxide; Hexyloxirane; 1,2-Epoxyoctane; 2-hexyloxirane; 己基环氧乙烷; 氧化辛烯; 1,2-环氧辛烷; 1,2-环氧-7-辛烷

Database IDs

• CAS Number: 2984-50-1
• EC Number: 221-047-5
• MDL Number: MFCD00005157
• Beilstein Number: 79912
• PubChem SID: 24855728; 162217249
• PubChem CID: 18126

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

• Boiling Point: 167°C; 62.5-63 °C/17 mmHg(lit.); 62-64 °C/17 mmHg(lit.)
• Flash Point: 37 °C; 37°C(98°F); 98.6 °F
• Density: 0.835 g/mL at 20 °C(lit.); 0.838; 0.839 g/mL at 25 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.42(lit.); n20/D 1.420

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: RG9625000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3271; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3271 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H16O

DETAILS

Sigma Aldrich - 260258

Packaging
25, 100 g in glass bottle