(2-methylpropyl)benzene

• ChemBase ID: 3702
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CC(C)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccccc1)C
• InChI: InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)benzene
• IUPAC Traditional name: isobutylbenzene
• Synonyms: 2-Methyl-1-phenylpropane; Isobutylbenzene; (2-Methylprop-1-yl)benzene; 1-Phenylisobutane; Isobutylbenzene; 2-甲基-1-苯基丙烷; 异丁基苯

Database IDs

• CAS Number: 538-93-2
• EC Number: 208-706-2
• MDL Number: MFCD00008936
• Beilstein Number: 1852218
• PubChem SID: 46507440; 160967140; 24847136; 24881094; 24881095
• PubChem CID: 10870

CALCULATED PROPERTIES

JChem

• 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: 17.702333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.13
• LOG S: -4.19
• Solubility (Water): 8.71e-03 g/l

PROPERTIES

Physical Property

• Melting Point: -51 °C(lit.); -51°C
• Boiling Point: 170 °C/736 mmHg(lit.); 170°C/736mm
• Flash Point: 131 °F; 55 °C; 55°C
• Auto Ignition Point: 802 °F
• Density: 0.853; 0.853 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486; n20/D 1.486(lit.)
• Vapor Pressure: 4.2 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• RTECS: DA3550000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5CH2CH(CH3)2

DETAILS

MP Biomedicals - 05210559

MP Biomedicals Rare Chemical collection

DrugBank - DB04078

Drug information: experimental

Sigma Aldrich - 113166

Packaging
100, 500 mL in glass bottle