(1s,4s)-7-oxabicyclo[2.2.1]heptane

• ChemBase ID: 148211
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1[C@H]2O[C@@H](C1)CC2
• Canonical SMILES: C1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2/t5-,6+
• InChIKey: YPWFNLSXQIGJCK-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-7-oxabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1s,4s)-7-oxabicyclo[2.2.1]heptane
• Synonyms: 1,4-Epoxycyclohexane; 7-Oxabicyclo[2.2.1]heptane; 1,4-环氧环己烷; 7-氧杂二环[2.2.1]庚烷

Database IDs

• CAS Number: 279-49-2
• EC Number: 205-998-3
• MDL Number: MFCD00082342
• PubChem SID: 162242388; 24898060
• PubChem CID: 9234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0556785
• LogD (pH = 7.4): 1.0556785
• Log P: 1.0556785
• Molar Refractivity: 27.4349 cm^3
• Polarizability: 11.014343 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119 °C/713 mmHg(lit.)
• Flash Point: 13 °C; 55.4 °F
• Density: 0.968 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: 98%
• Empirical Formula (Hill Notation): C6H10O

DETAILS

Sigma Aldrich - O8704

Packaging
5 g in glass bottle