heptylbenzene

• ChemBase ID: 111858
• Molecular Formular: C13H20
• Molecular Mass: 176.2979
• Monoisotopic Mass: 176.15650064
• SMILES: CCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCc1ccccc1
• InChI: InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
• InChIKey: LBNXAWYDQUGHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptylbenzene
• IUPAC Traditional name: 1-phenylheptane
• Synonyms: Heptylbenzene; 1-Phenylheptane; n-HEPTYLBENZENE; 1-Phenylheptane; n-Heptylbenzene; 正庚基苯; 1-苯基庚烷; 正庚基苯

Database IDs

• CAS Number: 1078-71-3
• EC Number: 214-084-3
• MDL Number: MFCD00009545
• Beilstein Number: 1905782
• PubChem SID: 24847139; 162097139; 24887334
• PubChem CID: 14115

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.154079
• LogD (pH = 7.4): 5.154079
• Log P: 5.154079
• Molar Refractivity: 58.7052 cm^3
• Polarizability: 23.242281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.); -48°C
• Boiling Point: 230-233°C; 233 °C(lit.)
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Density: 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4850; n20/D 1.485; n20/D 1.485(lit.)

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: 50/53
• Safety Statements: 23-24/25-60-61; 57-60
• 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, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥99.8% (GC); 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)6CH3

DETAILS

MP Biomedicals - 05221405

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113182

Packaging
25, 100 g in glass bottle