4-methylpenta-1,3-diene

• ChemBase ID: 139256
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC(=CC=C)C
• Canonical SMILES: C=CC=C(C)C
• InChI: InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3
• InChIKey: CJSBUWDGPXGFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926-56-7
• EC Number: 213-137-8
• MDL Number: MFCD00042861
• Beilstein Number: 1697096
• PubChem SID: 24885737; 162233504
• PubChem CID: 13555

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.264021
• LogD (pH = 7.4): 2.264021
• Log P: 2.264021
• Molar Refractivity: 30.2499 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77 °C
• Flash Point: -.4 °F; -18 °C
• Density: 0.718 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.452

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2461
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-36-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-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 2461 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: (CH3)2C=CHCH=CH2