nonan-5-one

• ChemBase ID: 74441
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: O=C(CCCC)CCCC
• Canonical SMILES: CCCCC(=O)CCCC
• InChI: InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
• InChIKey: WSGCRAOTEDLMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-5-one
• IUPAC Traditional name: 5-nonanone
• Synonyms: 5-Nonanone; Di-n-butyl ketone; Dibutyl ketone; Valerone; Nonan-5-one; 二丁基甲酮; 二异丁基酮; 5-壬酮

Database IDs

• CAS Number: 502-56-7
• EC Number: 207-946-5
• MDL Number: MFCD00009484
• Beilstein Number: 1743583
• PubChem SID: 162039360; 24861320; 24848303
• PubChem CID: 10405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2856262
• LogD (pH = 7.4): 3.2856262
• Log P: 3.2856262
• Molar Refractivity: 43.8526 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50 °C(lit.); 50°C; -50°C
• Boiling Point: 186-187 °C(lit.); 186-187°C; 186-187°C
• Flash Point: 141.8 °F; 60°C; 61 °C; 65°C(149°F)
• Density: 0.824; 0.826; 0.826 g/mL at 25 °C(lit.)
• Refractive Index: 1.4190; n20/D 1.419; n20/D 1.419(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• RTECS: RA8230000
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, 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: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CO(CH2)3CH3

DETAILS

Sigma Aldrich - 136948

Packaging
25 g in glass bottle