undecan-2-one

• ChemBase ID: 6291
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCC(=O)C
• InChI: InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
• InChIKey: KYWIYKKSMDLRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-2-one
• IUPAC Traditional name: undecanone; undecan-2-one
• Synonyms: undecan-2-one; Methyl nonyl ketone; 2-Undecanone; Methyl nonyl ketone (MNK); Nonyl methyl ketone; Methyldecananone; 2-Hendecanone; Undecanone; IBI-246; 2-Undecanone; Methyl n-nonyl ketone; METHYL NONYL KETONE; 甲基壬基甲酮; 2-十一酮; 2-十一(烷)酮

Database IDs

• CAS Number: 112-12-9
• EC Number: 203-937-5
• MDL Number: MFCD00009583
• Beilstein Number: 1749573
• Merck Index: 146104
• PubChem SID: 24900625; 24885643; 24899313; 24901461; 160969692
• PubChem CID: 8163
• CHEBI ID: 17700
• Chemspider ID: 7871
• DrugBank ID: DB08688
• FEMA ID: 3093
• KEGG ID: C01875
• Unique Ingredient Identifier: YV5DSO8CY9
• Wikipedia Title: 2-Undecanone
• Council of Europe Number: 150c; 150
• Flavis Number: 7.016

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9187963
• LogD (pH = 7.4): 3.9187963
• Log P: 3.9187963
• Molar Refractivity: 53.0287 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.25
• LOG S: -4.16
• Solubility (Water): 1.18e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.00179 g/100 mL (25 °C) in water
• Apperance: Colorless or pale yellow liquid
• Melting Point: 11-13 °C(lit.); 11-13°C; 15°C
• Boiling Point: 228°C; 231°C; 231-232 °C(lit.)
• Flash Point: 192.2 °F; 88 °C; 89 °C; 89°C(192°F)
• Density: 0.825; 0.825 g/mL at 25 °C(lit.); 0.829 g/cm3, liquid
• Refractive Index: 1.4300; n20/D 1.43(lit.); n20/D 1.430
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 5.9 (vs air)
• Organoleptic: citrus; fruity; rose; iris; citrus

Safety Information

• RTECS: YQ2820000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 50/53; 51/53; R50 R51
• Safety Statements: 23-24/25-60-61; 23-24/25-61; 57; S23 S24 S25
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  2

  1
• GHS Hazard statements: H227-H303-H401-H411; H410
• GHS Precautionary statements: P210-P280-P273-P312-P403+P235-P501A; P273-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens; no known allergens, no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); ≥98%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CH3(CH2)8COCH3

DETAILS

MP Biomedicals - 05214473

MP Biomedicals Rare Chemical collection

DrugBank - DB08688

Drug information: experimental

Sigma Aldrich - U1303

Packaging
1 L in glass bottle
5, 250 mL in glass bottle

Sigma Aldrich - W309303

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
4, 8 kg in poly drum

Sigma Aldrich - W309311

Biochem/physiol Actions
Taste: @ 10 ppm.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle