2-methylpenta-1,4-diene

• ChemBase ID: 112370
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC(=C)CC=C
• Canonical SMILES: C=CCC(=C)C
• InChI: InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3
• InChIKey: DRWYRROCDFQZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpenta-1,4-diene
• IUPAC Traditional name: 2-methyl-1,4-pentadiene
• Synonyms: 2-METHYL-1,4-PENTADIENE; 2-Methyl-1,4-pentadiene; 2-甲基-1,4-戊二烯

Database IDs

• CAS Number: 763-30-4
• EC Number: 212-109-2
• MDL Number: MFCD00008601
• PubChem SID: 162097319; 24847378
• PubChem CID: 12987

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3219545
• LogD (pH = 7.4): 2.3219545
• Log P: 2.3219545
• Molar Refractivity: 29.1774 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: 56 °C(lit.)
• Flash Point: -2 °C; 28.4 °F
• Density: 0.692 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)

Safety Information

• RTECS: RZ2473500
• European Hazard Symbols: Flammable (F)
• UN Number: 2461
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• 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

Product Information

• Purity: 99%
• Linear Formula: H2C=CHCH2C(CH3)=CH2

DETAILS

MP Biomedicals - 05223639

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 118710

Packaging
1 g in ampule