decylbenzene

• ChemBase ID: 52193
• Molecular Formular: C16H26
• Molecular Mass: 218.37764
• Monoisotopic Mass: 218.20345083
• SMILES: C(CCCCCCCCC)c1ccccc1
• Canonical SMILES: CCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3
• InChIKey: UZILCZKGXMQEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decylbenzene
• IUPAC Traditional name: 1-phenyldecane
• Synonyms: 1-Phenyldecane; Decylbenzene; 1-Phenyldecane; 癸基苯; 1-苯基正癸烷

Database IDs

• CAS Number: 104-72-3
• EC Number: 203-230-1
• MDL Number: MFCD00008955
• Beilstein Number: 1907745
• PubChem SID: 24887293; 24847142; 162056956; 24887292
• PubChem CID: 7716

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4877853
• LogD (pH = 7.4): 6.4877853
• Log P: 6.4877853
• Molar Refractivity: 72.5082 cm^3
• Polarizability: 28.782593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -14 °C(lit.)
• Boiling Point: 293 °C(lit.); 293°C
• Flash Point: 110 °C; 230 °F
• Density: 0.856 g/mL at 25 °C(lit.); 0.86
• Refractive Index: n20/D 1.482; n20/D 1.482(lit.); n20/D 1.483

Safety Information

• Storage Warning: IRRITANT
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 98%; 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)9CH3

DETAILS

Sigma Aldrich - 113212

Packaging
25, 100 g in glass bottle