butylbenzene

• ChemBase ID: 1615
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CCCCc1ccccc1
• Canonical SMILES: CCCCc1ccccc1
• InChI: InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
• InChIKey: OCKPCBLVNKHBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butylbenzene
• IUPAC Traditional name: N-butylbenzene; butylbenzene
• Synonyms: 1-Phenylbutane; Butylbenzene; n-Butylbenzene; Butylbenzene; N-Butylbenzene; 1-苯基丁烷; 丁基苯; 正丁基苯

Database IDs

• CAS Number: 104-51-8
• EC Number: 203-209-7
• MDL Number: MFCD00009463
• Beilstein Number: 1903395
• Merck Index: 141549
• PubChem SID: 24892115; 24870886; 46504822; 24851730; 160965072; 24851735
• PubChem CID: 7705

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8203733
• LogD (pH = 7.4): 3.8203733
• Log P: 3.8203733
• Molar Refractivity: 44.9022 cm^3
• Polarizability: 17.702497 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3

ALOGPS 2.1

• Solubility (Water): 6.65e-03 g/l
• Log P: 4.34
• LOG S: -4.3

PROPERTIES

Physical Property

• Solubility: 0.0118 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]
• Melting Point: -88 °C(lit.); -88°C; -88°C
• Boiling Point: 181-183°C; 183 °C(lit.); 183°C
• Flash Point: 138.2 °F; 59 °C; 59°C(138°F)
• Auto Ignition Point: 774 °F
• Density: 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4890; n20/D 1.489(lit.); n20/D 1.490
• Vapor Pressure: 1.03 mmHg ( 23 °C)
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 4.38 [DEBRUIJN,J ET AL. (1989)]

Safety Information

• RTECS: CY9070000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 2709; UN2709
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-50/53
• Safety Statements: 16-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• Explode Limits: 5.8 %
• GHS Hazard statements: H226; H226-H410
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P273-P501
• 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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.8% (GC); 95+%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)3CH3

DETAILS

MP Biomedicals - 05201812

MP Biomedicals Rare Chemical collection

DrugBank - DB01845

Drug information: experimental

Sigma Aldrich - B90203

Packaging
25, 100, 500 mL in glass bottle
Protocols & Applications
Separation of Aromatic Compounds Using Ascentis RP-Amide
Separation of Aromatic Compounds Using Ascentis C18