(2,2-dimethylpropyl)benzene

• ChemBase ID: 85829
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CC(Cc1ccccc1)(C)C
• Canonical SMILES: CC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: CJGXJKVMUHXVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethylpropyl)benzene
• IUPAC Traditional name: neopentyl benzene
• Synonyms: 1-neopentylbenzene; Neopentylbenzene; (2,2-Dimethyl-1-propyl)benzene; 2,2-Dimethyl-1-phenylpropane; 2,2-Dimethylpropylbenzene; Neopentylbenzene; Neopentylbenzene; 新戊苯; (2,2-二甲基丙基)苯; 新戊苯

Database IDs

• CAS Number: 1007-26-7
• MDL Number: MFCD00038279
• Beilstein Number: 2037544
• PubChem SID: 162072945; 24862050
• PubChem CID: 13877

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9628708
• LogD (pH = 7.4): 3.9628708
• Log P: 3.9628708
• Molar Refractivity: 49.3249 cm^3
• Polarizability: 19.54866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185°C; 185-186 °C(lit.)
• Flash Point: 122 °F; 50 °C; 50°C(122°F)
• Density: 0.858 g/mL at 25 °C(lit.); 0.859
• Refractive Index: 1.4880; n20/D 1.488(lit.)

Safety Information

• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 43-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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 3295 3/PG 3

Product Information

• Purity: ≥97%; 95+%; 97+%
• Linear Formula: C6H5CH2C(CH3)3

DETAILS

Sigma Aldrich - 359076

Packaging
10 mL in glass bottle