nonan-2-one

• ChemBase ID: 107102
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCC(=O)C
• InChI: InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
• InChIKey: VKCYHJWLYTUGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-2-one
• IUPAC Traditional name: 2-nonanone
• Synonyms: n-HEPTYL METHYL KETONE; nonan-2-one; Heptyl methyl ketone; 2-Nonanone; n-Heptyl methyl ketone; 甲基庚基酮; 2-壬酮

Database IDs

• CAS Number: 821-55-6
• EC Number: 212-480-0
• MDL Number: MFCD00009553
• Beilstein Number: 1743645
• PubChem SID: 24883045; 162092942; 24901328; 24901327; 24874085; 24846822
• PubChem CID: 13187
• FEMA ID: 2785
• Council of Europe Number: 154; 154c
• Flavis Number: 7.02

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.029659
• LogD (pH = 7.4): 3.029659
• Log P: 3.029659
• Molar Refractivity: 43.8267 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: -15°C; -21 °C(lit.); -21?C; -22 - -21°C
• Boiling Point: 192 °C/743 mmHg(lit.); 192°C; 195°C
• Flash Point: 154.4 °F; 64°C(147°F); 68 °C
• Density: 0.82 g/mL at 25 °C(lit.); 0.826; 0.832 g/ml
• Refractive Index: 1.4210; n20/D 1.420; n20/D 1.421; n20/D 1.421(lit.)
• Hydrophobicity(logP): 2.966
• Organoleptic: butter; cheese; coconut; oily; citrus; herbaceous; pineapple; vegetable; fishy; soapy; waxy; cheese; coconut; oily; herbaceous; floral; fruity; fatty; soapy; waxy; fishy

Safety Information

• RTECS: RA8225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥99%; ≥99.0% (GC); ≥99.5% (GC); 95%; 98+%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)6COCH3

DETAILS

MP Biomedicals - 05202556

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108731

Packaging
5, 100 g in glass bottle

Sigma Aldrich - W278505

Other Notes
Natural occurrence: Blue cheese, butter, cheddar cheese, coconut, fish, krill, oil of rue.
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5, 10 kg in poly drum

Sigma Aldrich - W278513

General description
Natural Occurrence: Blue cheese, butter, cheddar cheese, coconut, fish, krill, oil of rue.
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle
4 kg in poly drum