2,4-dimethylhexane

• ChemBase ID: 147107
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCC(C)CC(C)C
• Canonical SMILES: CCC(CC(C)C)C
• InChI: InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: HDGQICNBXPAKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylhexane
• IUPAC Traditional name: 2,4-dimethylhexane
• Synonyms: 2,4-Dimethylhexane; 2,4-二甲基己烷

Database IDs

• CAS Number: 589-43-5
• EC Number: 209-649-6
• MDL Number: MFCD00039929
• Beilstein Number: 1718748
• PubChem SID: 24865285; 162241298; 24846994
• PubChem CID: 11511

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.705176
• LogD (pH = 7.4): 3.705176
• Log P: 3.705176
• Molar Refractivity: 38.5054 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: 108-109 °C(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 0.701 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.395; n20/D 1.395(lit.)
• Vapor Pressure: 48 mmHg ( 34 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 3
• 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-H400
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3CH2CH(CH3)CH2CH(CH3)2

DETAILS

Sigma Aldrich - 110574

Packaging
1, 10 g in ampule