pentylbenzene

• ChemBase ID: 79965
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CCCCCc1ccccc1
• Canonical SMILES: CCCCCc1ccccc1
• InChI: InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
• InChIKey: PWATWSYOIIXYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentylbenzene
• IUPAC Traditional name: pentylbenzene
• Synonyms: 1-pentylbenzene; (Pent-1-yl)benzene; 1-Phenylpentane; Pentylbenzene; n-AMYLBENZENE; n-Amylbenzene; n-Pentylbenzene; pentylbenzene; 1-苯戊烷; 戊基苯; 正戊基苯

Database IDs

• CAS Number: 538-68-1
• EC Number: 208-701-5
• MDL Number: MFCD00009502
• Beilstein Number: 1904359
• Merck Index: 14600
• PubChem SID: 24887119; 24887120; 24847137; 162044728
• PubChem CID: 10864

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2649417
• LogD (pH = 7.4): 4.2649417
• Log P: 4.2649417
• Molar Refractivity: 49.5032 cm^3
• Polarizability: 19.549006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75 °C(lit.); -75°C; -76 - -75°C
• Boiling Point: 204-205°C; 205 °C(lit.)
• Flash Point: 150.8 °F; 65°C(149°F); 66 °C
• Density: 0.863; 0.863 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880; n20/D 1.488; n20/D 1.488(lit.); n20/D 1.489
• Hydrophobicity(logP): 4.757

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 51/53; 52/53
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Hazard statements: H227-H401-H411
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥99.0% (GC); 95%; 95+%; 96%; 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)4CH3

DETAILS

MP Biomedicals - 05203566

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113174

Packaging
25, 100 g in glass bottle
Protocols & Applications
Separation of Aromatic Compounds Using Ascentis RP-Amide
Separation of Aromatic Compounds Using Ascentis C18