2,5-dimethylhexa-2,4-diene

• ChemBase ID: 68928
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CC(=CC=C(C)C)C
• Canonical SMILES: CC(=CC=C(C)C)C
• InChI: InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3
• InChIKey: DZPCYXCBXGQBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexa-2,4-diene
• IUPAC Traditional name: 2,5-dimethyl-2,4-hexadiene
• Synonyms: 2,5-Dimethyl-2,4-hexadiene; 2,5-Dimethyl-2,4-hexadiene; 2,5-二甲基-2,4-己二烯

Database IDs

• CAS Number: 764-13-6
• EC Number: 212-115-5
• MDL Number: MFCD00008904
• Beilstein Number: 1733342
• PubChem SID: 24861242; 162034658; 24865271; 24893493
• PubChem CID: 12992

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8940172
• LogD (pH = 7.4): 2.8940172
• Log P: 2.8940172
• Molar Refractivity: 40.2054 cm^3
• Polarizability: 15.07101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-14 °C(lit.); 12-14°C
• Boiling Point: 132-134 °C(lit.); 132-134°C
• Flash Point: 29 °C; 29°C(85°F); 84.2 °F
• Auto Ignition Point: 559 °F
• Density: 0.773; 0.773 g/mL at 25 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.476(lit.); n20/D 1.477
• Vapor Pressure: 26.9 mmHg ( 37.7 °C); 7.2 mmHg ( 20 °C)
• Vapor Density: 3.8 (vs air)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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 3

Product Information

• Purity: ≥96.0% (GC); 95+%; 96%; 98%
• Grade: purum
• Linear Formula: (CH3)2C=CHCH=C(CH3)2

DETAILS

Sigma Aldrich - 344311

Packaging
250 mL in glass bottle