3,3-dimethylbut-1-ene

• ChemBase ID: 85683
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C=CC(C)(C)C
• Canonical SMILES: C=CC(C)(C)C
• InChI: InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3
• InChIKey: PKXHXOTZMFCXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbut-1-ene
• IUPAC Traditional name: 3,3-dimethyl-1-butene
• Synonyms: tert-BUTYLETHYLENE; tert-Butylethylene; 3,3-dimethylbut-1-ene; Neohexene; 3,3-Dimethyl-1-butene; 3,3-二甲基-1-丁烯, 95%, stab. with 50-100ppm BHT; 新己烯; 3,3-二甲基-1-丁烯

Database IDs

• CAS Number: 558-37-2
• EC Number: 209-195-9
• MDL Number: MFCD00008853
• Beilstein Number: 1697101
• PubChem SID: 24864737; 24847383; 162072799; 24864739
• PubChem CID: 11210

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5250788
• LogD (pH = 7.4): 2.5250788
• Log P: 2.5250788
• Molar Refractivity: 29.274 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: -115 °C(lit.); -115°C
• Boiling Point: 40-41°C; 41 °C(lit.)
• Flash Point: 17.6 °F; -28°C(-18°F); -8 °C
• Density: 0.653; 0.653 g/mL at 25 °C(lit.)
• Refractive Index: 1.3760; n20/D 1.376(lit.); n20/D 1.377
• Vapor Pressure: 6.96 psi ( 20 °C)
• Vapor Density: >1 (vs air)

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: 11-36/37/38-65; 11-65
• Safety Statements: 16-26-33-36-62; 9-16-29-33-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Gloves
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: ≥95.0% (GC); ≥98.5% (GC); ≥99.5% (GC); 95%
• Grade: analytical standard; purum
• Contains: BHT as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)3CCH=CH2

DETAILS

MP Biomedicals - 05209592

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 119059

Packaging
50, 250 mL in glass bottle

Sigma Aldrich - 39832

Packaging
100 mL in glass bottle