2,2,4-trimethylhexane

• ChemBase ID: 111477
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCC(C)CC(C)(C)C
• Canonical SMILES: CCC(CC(C)(C)C)C
• InChI: InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
• InChIKey: AFTPEBDOGXRMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylhexane
• IUPAC Traditional name: 2,2,4-trimethylhexane
• Synonyms: 2,2,4-Trimethylhexane; 2,2,4-TRIMETHYLHEXANE; 2,2,4-三甲基己烷

Database IDs

• CAS Number: 16747-26-5
• EC Number: 240-807-7
• MDL Number: MFCD00039928
• Beilstein Number: 1718781
• PubChem SID: 162096733; 24889672
• PubChem CID: 28022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0052233
• LogD (pH = 7.4): 4.0052233
• Log P: 4.0052233
• Molar Refractivity: 42.9805 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127 °C(lit.)
• Flash Point: 13 °C; 55.4 °F
• Density: 0.716 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.403

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:18-30
• Safety Statements: 16; S:7/9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: ≥98.0% (GC)
• Linear Formula: CH3CH2CH(CH3)CH2C(CH3)3

DETAILS

MP Biomedicals - 05219425

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 92470

Packaging
5 mL in glass bottle