3-methylhexane

• ChemBase ID: 107386
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCCC(C)CC
• Canonical SMILES: CCCC(CC)C
• InChI: InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
• InChIKey: VLJXXKKOSFGPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexane
• IUPAC Traditional name: 3-methylhexane
• Synonyms: 3-METHYLHEXANE; 3-Methylhexane; 3-甲基己烷

Database IDs

• CAS Number: 589-34-4
• EC Number: 209-643-3
• MDL Number: MFCD00009408
• Beilstein Number: 1718739
• PubChem SID: 162093382; 24896961; 24885173
• PubChem CID: 11507
• CHEMBL: 31377
• Chemspider ID: 11023
• Wikipedia Title: 3-Methylhexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.418157
• LogD (pH = 7.4): 3.418157
• Log P: 3.418157
• Molar Refractivity: 33.9568 cm^3
• Polarizability: 13.67605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -119 °C(lit.); -119.40°C (153.75K)
• Boiling Point: 91 °C(lit.); 91.55 - 92.15°C (364.7 - 365.3 K)
• Flash Point: -1 °C; -1.0 °C; 30 °F; 30.2 °F
• Auto Ignition Point: 280 °C; 536 °F
• Density: 0.687 g/mL at 25 °C(lit.); 686 mg mL^-1
• Refractive Index: n20/D 1.388(lit.); n20/D 1.389
• Vapor Pressure: 14.7 kPa (at 37.7 °C); 2.13 psi ( 37.7 °C)
• Partition Coefficient: 4.118
• Henry Constant: 3.2 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 216.7 J K^-1 mol^-1 (at -9.0 °C)
• Std enthalpy of combustion: -4.8151–-4.8127 MJ mol^-1
• Std enthalpy of formation: -228.7–-226.1 kJ mol^-1
• Std molar entropy: 309.6 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1206
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67; R:11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• Safety Statements: 9-16-29-33-60-61-62; S:9-16-29-33-60; S2, S16, S29, S33
• EU Index: 601-008-00-2
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: ~7 %; 1–7%
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1206 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3CH2CH2CH(CH3)CH2CH3

DETAILS

MP Biomedicals - 05203505

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M49801

Packaging
5, 25 g in glass bottle