oxane

• ChemBase ID: 2151
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: C1CCOCC1
• Canonical SMILES: C1CCCOC1
• InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
• InChIKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane
• IUPAC Traditional name: tetrahydropyran
• Synonyms: Pentamethylene oxide; Tetrahydropyran; Tetrahydropyran; Tetrahydropyran; Oxacyclohexane; 氧己环; 四氢吡喃

Database IDs

• CAS Number: 142-68-7
• EC Number: 205-552-8
• MDL Number: MFCD00006585
• Beilstein Number: 102436
• Merck Index: 149217
• PubChem SID: 160965605; 46506602; 24857635
• PubChem CID: 8894
• CHEBI ID: 46941
• Chemspider ID: 8554
• DrugBank ID: DB02412
• KEGG ID: C15345
• Unique Ingredient Identifier: V06I3ILG6B
• Wikipedia Title: Tetrahydropyran

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.97491556
• LogD (pH = 7.4): 0.97491556
• Log P: 0.97491556
• Molar Refractivity: 25.1545 cm^3
• Polarizability: 9.900833 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.16
• LOG S: -0.35
• Solubility (Water): 3.81e+01 g/l

PROPERTIES

Physical Property

• Solubility: 80.2 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: -45 °C(lit.); -45°C; -49°C
• Boiling Point: 87-89°C; 88 °C(lit.); 88°C
• Flash Point: -15°C(5°F); -16 °C; 3.2 °F
• Density: 0.880 g/cm^3; 0.881 g/mL at 25 °C(lit.); 0.882
• Refractive Index: 1.4210; n20/D 1.42(lit.); n20/D 1.420
• Vapor Density: 3 (vs air)
• Hydrophobicity(logP): 0.95 [HANSCH,C ET AL. (1995)]

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; 3271; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-19; 11-19-36/37/38
• Safety Statements: 9-16-26-33-36; 9-16-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; 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
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: anhydrous; purum; ReagentPlus®
• Evaporation Residue: <0.0003%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤0.5% water
• Empirical Formula (Hill Notation): C5H10O

DETAILS

DrugBank - DB02412

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - T14400

Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 293105

Packaging
1, 6×1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

REFERENCES

• Alcohols have been protected as their tetrahydropyranyl ethers under non-acidic, free radical conditions: Synlett, 207 (1995); cf 3,4-Dihydro-2H-pyran, L02731.