2-methylheptane

• ChemBase ID: 125283
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCCCC(C)C
• Canonical SMILES: CCCCCC(C)C
• InChI: InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: JVSWJIKNEAIKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptane
• IUPAC Traditional name: 2-methylheptane
• Synonyms: 2-Methylheptane; 2-Methylheptane; 2-甲基庚烷

Database IDs

• CAS Number: 592-27-8
• EC Number: 209-747-9
• MDL Number: MFCD00009518
• Beilstein Number: 1696862
• PubChem SID: 162219633; 24896948; 24885093
• PubChem CID: 11594
• Chemspider ID: 11106
• Wikipedia Title: 2-Methylheptane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8627257
• LogD (pH = 7.4): 3.8627257
• Log P: 3.8627257
• Molar Refractivity: 38.5578 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -112.15 - -108.15°C (161 - 165 K)
• Boiling Point: 116 °C/761 mmHg(lit.); 116.75 - 118.35°C (389.9 - 391.5 K)
• Flash Point: 39.2 °F; 4 °C; 4.4 °C
• Density: 0.698 g/mL at 25 °C(lit.); 698 mg mL^-1
• Refractive Index: 1.395–1.396; n20/D 1.395(lit.); n20/D 1.396
• Vapor Pressure: 0.77 psi ( 37.7 °C); 5.3 kPa (at 37.7 °C)
• Henry Constant: 2.7 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 252.00 J K^-1 mol^-1
• Std enthalpy of combustion: -5466.7–-5464.3 kJ mol^-1
• Std enthalpy of formation: -256.5–-253.9 kJ mol^-1
• Std molar entropy: 356.39 J K^-1 mol^-1

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; R11, R38, R50/53, R65, R67
• Safety Statements: 9-16-29-33-60-61-62; S2, S16, S29, S33
• 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
• NFPA704:
  

  3

  0

  0
• Explode Limits: 0.98–?%
• GHS Hazard statements: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; 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 1262 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)4CH(CH3)2

DETAILS

Sigma Aldrich - M47949

Packaging
5, 25 g in glass bottle