1-methyl-6-oxabicyclo[3.1.0]hexane

• ChemBase ID: 145189
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: CC12CCCC1O2
• Canonical SMILES: CC12CCCC2O1
• InChI: InChI=1S/C6H10O/c1-6-4-2-3-5(6)7-6/h5H,2-4H2,1H3
• InChIKey: XMDQJXIEKHMDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxabicyclo[3.1.0]hexane
• IUPAC Traditional name: 1-methyl-6-oxabicyclo[3.1.0]hexane
• Synonyms: 1-Methyl-1,2-epoxycyclopentane; Methyl-1,2-cyclopentene oxide; 甲基1,2-环戊烯环氧物

Database IDs

• CAS Number: 16240-42-9
• MDL Number: MFCD02683484
• PubChem SID: 162239399; 24877824
• PubChem CID: 4250936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2035015
• LogD (pH = 7.4): 1.2035015
• Log P: 1.2035015
• Molar Refractivity: 27.1641 cm^3
• Polarizability: 11.014343 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-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: 99%
• Empirical Formula (Hill Notation): C6H10O

DETAILS

Sigma Aldrich - 531547

Packaging
5 g in glass bottle