2,3-dimethylbut-1-ene

• ChemBase ID: 110597
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: CC(C)C(=C)C
• Canonical SMILES: CC(=C)C(C)C
• InChI: InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3
• InChIKey: OWWIWYDDISJUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbut-1-ene
• IUPAC Traditional name: 2,3-dimethyl-1-butene
• Synonyms: 2,3-DIMETHYL-1-BUTENE; 2,3-Dimethyl-1-butene; 2,3-二甲基-1-丁烯

Database IDs

• CAS Number: 563-78-0
• EC Number: 209-262-2
• MDL Number: MFCD00008923
• Beilstein Number: 505982
• PubChem SID: 24851434; 162096952; 24864727
• PubChem CID: 11249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4683928
• LogD (pH = 7.4): 2.4683928
• Log P: 2.4683928
• Molar Refractivity: 29.0809 cm^3
• Polarizability: 11.603333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -157°C; -158 °C(lit.)
• Boiling Point: 56 °C(lit.); 56-57°C
• Flash Point: -.4 °F; -18 °C; -18°C(-°F)
• Auto Ignition Point: 680 °F
• Density: 0.679; 0.68 g/mL at 25 °C(lit.)
• Refractive Index: 1.3910; n20/D 1.389(lit.); n20/D 1.391
• Vapor Pressure: 412 mmHg ( 37.7 °C)

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: 11-65
• Safety Statements: 16-23-33-36-62; 16-33-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Contains: ~0.05% 2,6-di-tert-butyl-4-methylphenol as stabilizer
• Linear Formula: (CH3)2CHC(CH3)=CH2

DETAILS

MP Biomedicals - 05215660

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190403

Packaging
5 g in glass bottle