2-methylhexa-1,5-diene

• ChemBase ID: 144668
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC(=C)CCC=C
• Canonical SMILES: C=CCCC(=C)C
• InChI: InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
• InChIKey: SLQMKNPIYMOEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhexa-1,5-diene
• IUPAC Traditional name: 2-methyl-1,5-hexadiene
• Synonyms: 2-Methyldiallyl; 2-Methyl-1,5-hexadiene; 2-甲基联丙烯; 2-甲基-1,5-己二烯

Database IDs

• CAS Number: 4049-81-4
• EC Number: 223-751-8
• MDL Number: MFCD00008603
• PubChem SID: 24879664; 162238880
• PubChem CID: 19965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7665231
• LogD (pH = 7.4): 2.7665231
• Log P: 2.7665231
• Molar Refractivity: 33.7784 cm^3
• Polarizability: 13.22541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 °C(lit.)
• Flash Point: 10.4 °F; -12 °C
• Density: 0.712 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.); n20/D 1.4170(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• 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), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH2=CHCH2CH2C(CH3)=CH2

DETAILS

Sigma Aldrich - 557358

Packaging
1 g in ampule