tridecan-7-one

• ChemBase ID: 110586
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCC(=O)CCCCCC
• Canonical SMILES: CCCCCCC(=O)CCCCCC
• InChI: InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: ULIAPOFMBCCSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-7-one
• IUPAC Traditional name: tridecan-7-one
• Synonyms: 7-Tridecanone; Dihexyl ketone; tridecan-7-one; DI-n-HEXYL KETONE; 7-十三酮; 二己基酮

Database IDs

• CAS Number: 462-18-0
• EC Number: 207-324-3
• MDL Number: MFCD00009543
• PubChem SID: 24893332; 162096475
• PubChem CID: 10015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.063901
• LogD (pH = 7.4): 5.063901
• Log P: 5.063901
• Molar Refractivity: 62.2566 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30 - 33°C; 30-32.5 °C(lit.)
• Boiling Point: 264 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.825 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 5.082

Safety Information

• RTECS: YD4577000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3(CH2)5CO(CH2)5CH3

DETAILS

MP Biomedicals - 05215620

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D104205

Packaging
5, 25 g in glass bottle