3-methylpenta-1,4-diene

• ChemBase ID: 152321
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC(C=C)C=C
• Canonical SMILES: C=CC(C=C)C
• InChI: InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3
• InChIKey: IKQUUYYDRTYXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpenta-1,4-diene
• IUPAC Traditional name: 3-methylpenta-1,4-diene
• Synonyms: 3-Methyl-1,4-pentadiene; 3-甲基-1,4-戊二烯

Database IDs

• CAS Number: 1115-08-8
• EC Number: 214-221-7
• MDL Number: MFCD00008634
• Beilstein Number: 1839458
• PubChem SID: 24885736; 162246466
• PubChem CID: 66195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3656123
• LogD (pH = 7.4): 2.3656123
• Log P: 2.3656123
• Molar Refractivity: 29.444 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C(lit.)
• Flash Point: -29.2 °F; -34 °C
• Density: 0.673 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397(lit.)
• Vapor Pressure: 5.11 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2461
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38
• Safety Statements: 16-33-36-62
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2461 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5%
• Linear Formula: CH2=CHCH(CH3)CH=CH2

DETAILS

Sigma Aldrich - 68287

Packaging
5 mL in glass bottle