hexylbenzene

• ChemBase ID: 109556
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCCCCCc1ccccc1
• Canonical SMILES: CCCCCCc1ccccc1
• InChI: InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
• InChIKey: LTEQMZWBSYACLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexylbenzene
• IUPAC Traditional name: N-hexylbenzene
• Synonyms: n-HEXYLBENZENE; 1-Phenylhexane; Hexylbenzene; n-Hexylbenzene; 1-苯基己烷; 己基苯; 正己基苯

Database IDs

• CAS Number: 1077-16-3
• EC Number: 214-070-7
• MDL Number: MFCD00009526
• Beilstein Number: 1904786
• PubChem SID: 24898339; 24877827; 162095348
• PubChem CID: 14109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7095103
• LogD (pH = 7.4): 4.7095103
• Log P: 4.7095103
• Molar Refractivity: 54.1042 cm^3
• Polarizability: 21.395607 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -61 °C(lit.); -61°C
• Boiling Point: 226 °C(lit.); 226-227°C
• Flash Point: 181.4 °F; 83 °C; 83°C(181°F)
• Density: 0.861; 0.861 g/mL at 25 °C(lit.)
• Refractive Index: 1.4860; n20/D 1.486; n20/D 1.486(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-50/53
• Safety Statements: 23-26-37-57-60; 26-36-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400; H400-H410-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-P305 + P351 + P338
• 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: ≥99.8% (GC); 97%; 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)5CH3

DETAILS

MP Biomedicals - 05211577

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P25701

Packaging
25, 100 g in glass bottle