2,5-dimethylhexa-1,5-diene

• ChemBase ID: 146739
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CC(=C)CCC(=C)C
• Canonical SMILES: CC(=C)CCC(=C)C
• InChI: InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
• InChIKey: DSAYAFZWRDYBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexa-1,5-diene
• IUPAC Traditional name: 2,5-dimethyl-1,5-hexadiene
• Synonyms: Dimethallyl; 2,5-Dimethyl-1,5-hexadiene; 二甲代烯丙基; 2,5-二甲基-1,5-己二烯

Database IDs

• CAS Number: 627-58-7
• EC Number: 211-003-3
• MDL Number: MFCD00008602
• Beilstein Number: 1697948
• PubChem SID: 24862301; 162240931
• PubChem CID: 12322

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0098844
• LogD (pH = 7.4): 3.0098844
• Log P: 3.0098844
• Molar Refractivity: 38.0604 cm^3
• Polarizability: 15.07101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75 °C(lit.); -75°C
• Boiling Point: 114 °C(lit.); 114-116°C
• Flash Point: 10 °C; 13°C(55°F); 50 °F
• Density: 0.742; 0.742 g/mL at 25 °C(lit.)
• Refractive Index: 1.4290; n20/D 1.429(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65
• Safety Statements: 16-26-29-33-37-62; 16-26-36-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 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: 98%
• Linear Formula: CH2=C(CH3)CH2CH2C(CH3)=CH2

DETAILS

Sigma Aldrich - 362247

Packaging
1, 10 mL in ampule