2-ethoxycyclohexan-1-one

• ChemBase ID: 145285
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCOC1CCCCC1=O
• Canonical SMILES: CCOC1CCCCC1=O
• InChI: InChI=1S/C8H14O2/c1-2-10-8-6-4-3-5-7(8)9/h8H,2-6H2,1H3
• InChIKey: WBPWDGRYHFQTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxycyclohexan-1-one
• IUPAC Traditional name: 2-ethoxycyclohexan-1-one
• Synonyms: 2-Ethoxycyclohexanone; 2-乙氧基环己酮; 2-乙氧基环已酮

Database IDs

• CAS Number: 33371-97-0
• MDL Number: MFCD00015377
• PubChem SID: 24866233; 162239493
• PubChem CID: 2733330

CALCULATED PROPERTIES

• Acid pKa: 19.188334
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6170628
• LogD (pH = 7.4): 1.6170628
• Log P: 1.6170628
• Molar Refractivity: 39.2394 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/15 mmHg(lit.); 85°C/15mm
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 1.002; 1.002 g/mL at 25 °C(lit.)
• Refractive Index: 1.4510; n20/D 1.451(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H9(=O)

DETAILS

Sigma Aldrich - 418668

Packaging
5 g in glass bottle