butan-2-ylbenzene

• ChemBase ID: 109036
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CCC(C)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)C
• InChI: InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: ZJMWRROPUADPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-ylbenzene
• IUPAC Traditional name: sec-butylbenzene
• Synonyms: sec-BUTYLBENZENE; 2-Phenylbutane; sec-Butylbenzene; 2-苯基丁烷; 仲丁基苯

Database IDs

• CAS Number: 135-98-8
• EC Number: 205-227-0
• MDL Number: MFCD00009329
• Beilstein Number: 1903902
• Merck Index: 141550
• PubChem SID: 24892117; 24851741; 162095680
• PubChem CID: 8680

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6628237
• LogD (pH = 7.4): 3.6628237
• Log P: 3.6628237
• Molar Refractivity: 44.8498 cm^3
• Polarizability: 17.701616 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75°C; -75.5 °C(lit.); -75°C
• Boiling Point: 173°C; 173-174 °C(lit.); 173-174°C
• Flash Point: 125.6 °F; 52 °C; 52°C(125°F)
• Auto Ignition Point: 784 °F
• Density: 0.862; 0.8621 g/ml; 0.863 g/mL at 25 °C(lit.)
• Refractive Index: 1.4900; n20/D 1.489; n20/D 1.489(lit.)
• Vapor Pressure: 4 mmHg ( 37.7 °C)

Safety Information

• RTECS: CY9100000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+); X; Irritant (Xi)
• UN Number: 2709; UN2709
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 10-38-51/53; R:10-28-36/37/38
• Safety Statements: 16-61; 26-36/37; S:16-28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315; H226-H315-H319-H335-H303
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2709 3/PG 3

Product Information

• Purity: ≥99%; ≥99.5% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5CH(CH3)CH2CH3

DETAILS

MP Biomedicals - 05209607

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B90408

Packaging
100, 500 mL in glass bottle