3-ethyl-2-methylpentane

• ChemBase ID: 138853
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCC(CC)C(C)C
• Canonical SMILES: CCC(C(C)C)CC
• InChI: InChI=1S/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: DUPUVYJQZSLSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylpentane
• IUPAC Traditional name: 2-methyl-3-ethylpentane
• Synonyms: Diethylisopropylsilane

Database IDs

• CAS Number: 18395-55-6
• MDL Number: MFCD01321326
• PubChem SID: 24871309; 162233104
• PubChem CID: 11863

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: 128 °C(lit.)
• Flash Point: -2 °C; 28.4 °F
• Density: 0.743 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• 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 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHSi(C2H5)2H