3,4-dimethylhexane

• ChemBase ID: 112092
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCC(C)C(C)CC
• Canonical SMILES: CCC(C(CC)C)C
• InChI: InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: RNTWWGNZUXGTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylhexane
• IUPAC Traditional name: 3,4-dimethylhexane
• Synonyms: 3,4-DIMETHYL HEXANE; 3,4-Dimethylhexane; 3,4-二甲基己烷; 3,4-二甲基正己烷

Database IDs

• CAS Number: 583-48-2
• EC Number: 209-504-7
• MDL Number: MFCD00039927
• Beilstein Number: 1718744
• PubChem SID: 162098132; 24865293; 24847372
• PubChem CID: 11412

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: 119 °C(lit.); 119°C
• Flash Point: 42.8 °F; 6 °C; 6°C(43°F)
• Density: 0.72; 0.72 g/mL at 25 °C(lit.)
• Refractive Index: 1.4030; n20/D 1.403(lit.); n20/D 1.405

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1262; UN1262
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65; 11-38-50/53-65-67
• Safety Statements: 16-26-36-62; 9-16-29-33-60-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P301 + P310-P305 + P351 + P338-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); 97%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH(CH3)CH(CH3)CH2CH3

DETAILS

Sigma Aldrich - 118419

Packaging
1, 5 g in ampule