3-ethylcyclopentan-1-one

• ChemBase ID: 112532
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCC1CCC(=O)C1
• Canonical SMILES: CCC1CCC(=O)C1
• InChI: InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3
• InChIKey: XERALSLWOPMNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylcyclopentan-1-one
• IUPAC Traditional name: 3-ethylcyclopentan-1-one
• Synonyms: 3-ETHYL CYCLOPENTANONE; 3-Ethylcyclopentanone; 3-乙基环戊酮

Database IDs

• CAS Number: 10264-55-8
• MDL Number: MFCD00045445
• PubChem SID: 162097426
• PubChem CID: 139121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7752134
• LogD (pH = 7.4): 1.7752134
• Log P: 1.7752134
• Molar Refractivity: 32.796 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171°C
• Flash Point: 31°C(88°F)

Safety Information

• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05224547

MP Biomedicals Rare Chemical collection