tridecan-2-one

• ChemBase ID: 108199
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCCCCCCC(=O)C
• Canonical SMILES: CCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
• InChIKey: CYIFVRUOHKNECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-2-one
• IUPAC Traditional name: 2-tridecanone
• Synonyms: Methyl undecyl ketone; 2-Tridecanone; Methyl n-undecyl ketone; Tridecan-2-one; METHYL UNDECYL KETONE; 甲基十一烷酮; 2-十三烷酮; 2-十三酮

Database IDs

• CAS Number: 593-08-8
• EC Number: 209-784-0
• MDL Number: MFCD00008968
• Beilstein Number: 1757402
• PubChem SID: 24901682; 24885957; 162089211; 24850421; 24864653
• PubChem CID: 11622
• FEMA ID: 3388
• Council of Europe Number: 11194
• Flavis Number: 7.103

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.807934
• LogD (pH = 7.4): 4.807934
• Log P: 4.807934
• Molar Refractivity: 62.2307 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27 °C(lit.); 29-31°C
• Boiling Point: 133-134°C/10mm; 134 °C/10 mmHg(lit.); 263 °C(lit.)
• Flash Point: 107 °C; 122°C(251°F); 224.6 °F
• Density: 0.822; 0.822 g/mL at 25 °C(lit.)
• Refractive Index: 1.4350; n20/D 1.435(lit.)
• Organoleptic: spicy; herbaceous

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50; 50/53
• Safety Statements: 57-60; 61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400; H400-H410
• GHS Precautionary statements: P273; P273-P391-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; ≥97.0% (GC); 96%; 98%; 98+%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3(CH2)10COCH3

DETAILS

MP Biomedicals - 05206450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W338818

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

Sigma Aldrich - 172839

Packaging
25 g in glass bottle