2,3,4-trimethylpentane

• ChemBase ID: 125200
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CC(C)C(C)C(C)C
• Canonical SMILES: CC(C(C)C)C(C)C
• InChI: InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
• InChIKey: RLPGDEORIPLBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethylpentane
• IUPAC Traditional name: 2,3,4-trimethylpentane
• Synonyms: 2,3,4-Trimethylpentane; 2,3,4-Trimethylpentane; 2,3,4-三甲基戊烷

Database IDs

• CAS Number: 565-75-3
• EC Number: 209-292-6
• MDL Number: MFCD00008924
• Beilstein Number: 1696869
• PubChem SID: 162219550; 24855419; 24889680
• PubChem CID: 11269
• Chemspider ID: 10795
• MeSH Name: 2,3,4-trimethylpentane
• Wikipedia Title: 2,3,4-Trimethylpentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5476265
• LogD (pH = 7.4): 3.5476265
• Log P: 3.5476265
• Molar Refractivity: 38.453 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -109.75 - -108.95°C (163.4 - 164.2 K); -110 °C(lit.); -110°C
• Boiling Point: 113.35 - 113.95°C (386.5 - 387.1 K); 113-114 °C(lit.); 113-115°C
• Flash Point: 39.2 °F; 4 °C; 5°C(41°F)
• Density: 0.718; 0.719 g/mL at 25 °C(lit.); 719 mg mL^-1
• Refractive Index: 1.404; 1.4040; n20/D 1.404; n20/D 1.404(lit.)
• Vapor Pressure: 6.7549 kPa (at 37.7 °C)
• Henry Constant: 5.6 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 247.32 J K^-1 mol^-1
• Std enthalpy of combustion: -5.4671–-5.4639 MJ mol^-1
• Std enthalpy of formation: -256.9–-253.5 kJ mol^-1
• Std molar entropy: 329.32 J K^-1 mol^-1

Safety Information

• RTECS: SA3321500
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 3295; UN1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• Safety Statements: 9-16-29-33-60-61-62; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-009-00-8
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• Explode Limits: 1–?%
• GHS Hazard statements: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; 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: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)2CHCH(CH3)CH(CH3)2

DETAILS

Sigma Aldrich - 257508

Packaging
5, 25 g in glass bottle