non-3-en-2-one

• ChemBase ID: 107722
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CCCCC/C=C/C(=O)C
• Canonical SMILES: CCCCC/C=C/C(=O)C
• InChI: InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3
• InChIKey: HDKLIZDXVUCLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-3-en-2-one; (3E)-non-3-en-2-one
• IUPAC Traditional name: non-3-en-2-one; (3E)-non-3-en-2-one
• Synonyms: 3-Nonen-2-one; 3-NONEN-2-ONE; trans-3-Nonen-2-one; 3-壬烯-2-酮; 反式-3-壬烯-2-酮

Database IDs

• CAS Number: 18402-83-0; 14309-57-0
• EC Number: 238-248-9
• MDL Number: MFCD00010241
• Beilstein Number: 1743558
• PubChem SID: 162093696; 24855748
• PubChem CID: 5317045

CALCULATED PROPERTIES

• Acid pKa: 19.851284
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0274825
• LogD (pH = 7.4): 3.0274825
• Log P: 3.0274825
• Molar Refractivity: 44.92 cm^3
• Polarizability: 17.15133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/12 mmHg(lit.); 85°C/12mm
• Flash Point: 179.6 °F; 81°C(177°F); 82 °C
• Density: 0.848; 0.848 g/mL at 25 °C(lit.)
• Refractive Index: 1.4490; n20/D 1.449(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 96%
• Linear Formula: CH3(CH2)4CH=CHCOCH3

DETAILS

MP Biomedicals - 05204740

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 262536

Packaging
25 g in glass bottle