3-methylbut-1-ene

• ChemBase ID: 144810
• Molecular Formular: C5H10
• Molecular Mass: 70.1329
• Monoisotopic Mass: 70.07825032
• SMILES: CC(C)C=C
• Canonical SMILES: C=CC(C)C
• InChI: InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3
• InChIKey: YHQXBTXEYZIYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-1-ene
• IUPAC Traditional name: 3-methyl-1-butene
• Synonyms: 3-Methyl-1-butene; 3-甲基-1-丁烯

Database IDs

• CAS Number: 563-45-1
• EC Number: 209-249-1
• MDL Number: MFCD00008937
• Beilstein Number: 505980
• PubChem SID: 162239022; 24855619; 24884489; 24884490
• PubChem CID: 11239

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2250316
• LogD (pH = 7.4): 2.2250316
• Log P: 2.2250316
• Molar Refractivity: 24.7989 cm^3
• Polarizability: 9.757488 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -168.5--168 °C(lit.)
• Boiling Point: 20 °C(lit.)
• Flash Point: -57 °C; -70.6 °F
• Density: 0.627 g/mL at 20 °C(lit.); 0.627 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.364; n20/D 1.366
• Vapor Pressure: 14.97 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 2561
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-36/37/38-65
• Safety Statements: 16-26-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2561 3/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (GC); ≥99.0% (GC); 95%
• Grade: analytical standard; technical
• Impurities: 2-methyl-1-butene and 1-pentene, residual
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH=CH2

DETAILS

Sigma Aldrich - 257931

Packaging
100, 400 g in Sure-Pac™
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.

Sigma Aldrich - 66072

Other Notes
Sales restrictions may apply

Sigma Aldrich - 66070

Packaging
10 mL septum vial