2,3,3-trimethylbut-1-ene

• ChemBase ID: 150382
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CC(=C)C(C)(C)C
• Canonical SMILES: CC(=C)C(C)(C)C
• InChI: InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
• InChIKey: AUYRUAVCWOAHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethylbut-1-ene
• IUPAC Traditional name: 2,3,3-trimethyl-1-butene
• Synonyms: 2,3,3-Trimethyl-1-butene; 2,3,3-三甲基-1-丁烯

Database IDs

• CAS Number: 594-56-9
• EC Number: 209-845-1
• MDL Number: MFCD00008850
• PubChem SID: 162244543; 24900460
• PubChem CID: 11669

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.76844
• LogD (pH = 7.4): 2.76844
• Log P: 2.76844
• Molar Refractivity: 33.556 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C(lit.)
• Flash Point: 1.4 °F; -17 °C
• Auto Ignition Point: 707 °F
• Density: 0.705 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.402(lit.)
• Vapor Pressure: 190 mmHg ( 37.7 °C)
• Vapor Density: 3.39 (vs air)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• 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: 98%
• Linear Formula: (CH3)3CC(CH3)=CH2

DETAILS

Sigma Aldrich - T75698

Packaging
1, 5 g in glass bottle