13-oxabicyclo[10.1.0]tridecane

• ChemBase ID: 146973
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C1CCCCCC2C(O2)CCCC1
• Canonical SMILES: C1CCCCCC2C(CCCC1)O2
• InChI: InChI=1S/C12H22O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h11-12H,1-10H2
• InChIKey: VLJLXEKIAALSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxabicyclo[10.1.0]tridecane
• IUPAC Traditional name: cyclododecane epoxide
• Synonyms: Cyclododecene oxide (cis+trans); 1,2-Epoxycyclododecane; Cyclododecene oxide; 环氧十二烷（顺式+反式）; 1,2-环氧环十二烷; 1,2-环氧基十二烷; 环氧十二烷

Database IDs

• CAS Number: 286-99-7
• EC Number: 206-012-4
• MDL Number: MFCD00005116
• Beilstein Number: 106689
• PubChem SID: 24857298; 162241165
• PubChem CID: 9248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0349054
• LogD (pH = 7.4): 4.0349054
• Log P: 4.0349054
• Molar Refractivity: 54.7329 cm^3
• Polarizability: 22.075415 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 274-276 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.939 g/mL at 25 °C(lit.); 0.947 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.48(lit.); n20/D 1.481

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (GC); 95%
• Description: Isomers
• Empirical Formula (Hill Notation): C12H22O
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 28785

Packaging
100 mL in glass bottle

Sigma Aldrich - C97202

Packaging
100 g in glass bottle