undecylbenzene

• ChemBase ID: 145166
• Molecular Formular: C17H28
• Molecular Mass: 232.40422
• Monoisotopic Mass: 232.2191009
• SMILES: CCCCCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3
• InChIKey: XBEADGFTLHRJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecylbenzene
• IUPAC Traditional name: 1-phenylundecane
• Synonyms: Undecylbenzene; 1-Phenylundecane; 十一烷基苯; 1-苯基十一烷

Database IDs

• CAS Number: 6742-54-7
• EC Number: 229-806-2
• MDL Number: MFCD00026549
• Beilstein Number: 2044467
• PubChem SID: 162239376; 24847143
• PubChem CID: 23194

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.932354
• LogD (pH = 7.4): 6.932354
• Log P: 6.932354
• Molar Refractivity: 77.1092 cm^3
• Polarizability: 30.62943 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -5 °C(lit.)
• Boiling Point: 316 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.855 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 99%
• Linear Formula: C6H5(CH2)10CH3

DETAILS

Sigma Aldrich - 113220

Packaging
5 mL in glass bottle