2,2-dimethylhexane

• ChemBase ID: 148745
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCCC(C)(C)C
• Canonical SMILES: CCCCC(C)(C)C
• InChI: InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
• InChIKey: FLTJDUOFAQWHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhexane
• IUPAC Traditional name: 2,2-dimethylhexane
• Synonyms: 2,2-Dimethylhexane; 2,2-二甲基己烷

Database IDs

• CAS Number: 590-73-8
• EC Number: 209-689-4
• MDL Number: MFCD00009485
• Beilstein Number: 1696861
• PubChem SID: 24865279; 162242920; 24847032
• PubChem CID: 11551

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.718204
• LogD (pH = 7.4): 3.718204
• Log P: 3.718204
• Molar Refractivity: 38.4319 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107 °C(lit.)
• Flash Point: 26.6 °F; -3 °C
• Density: 0.693 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.393(lit.); n20/D 1.395
• Vapor Pressure: 1.22 psi ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-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 3295 3/PG 2

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3C(CH3)3

DETAILS

Sigma Aldrich - 111457

Packaging
1 g in glass bottle