2-methylbuta-1,3-diene

• ChemBase ID: 108674
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: CC(=C)C=C
• Canonical SMILES: C=CC(=C)C
• InChI: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
• InChIKey: RRHGJUQNOFWUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbuta-1,3-diene
• IUPAC Traditional name: isoprene
• Synonyms: ISOPRENE, REAG; 2-Methyl-1,3-butadiene; Isoprene; Isoprene; 2-甲基-1,3-丁二烯; 异戊二烯

Database IDs

• CAS Number: 78-79-5
• EC Number: 201-143-3
• MDL Number: MFCD00008600
• Beilstein Number: 969158
• Merck Index: 145201
• PubChem SID: 24881395; 162094605; 24881389; 24870237; 24895956
• PubChem CID: 6557
• CHEBI ID: 35194
• Chemspider ID: 6309
• KEGG ID: C16521
• Unique Ingredient Identifier: 0A62964IBU
• Wikipedia Title: Isoprene

CALCULATED PROPERTIES

• Molar Refractivity: 24.5764 cm^3
• Polarizability: 9.536034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8773859
• LogD (pH = 7.4): 1.8773859
• Log P: 1.8773859

PROPERTIES

Physical Property

• Melting Point: -143.95 °C; -146 °C(lit.); -146°C
• Boiling Point: 33-36°C; 34 °C(lit.); 34.067 °C
• Flash Point: -54 °C; -54°C(-65°F); -65.2 °F
• Auto Ignition Point: 428 °F
• Density: 0.681; 0.681 g/cm3; 0.681 g/mL at 20 °C; 0.681 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 8.82 psi ( 20 °C)
• Vapor Density: 2.35 (vs air)

Safety Information

• RTECS: NT4037000
• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1218; UN1218
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1; I
• Risk Statements: 45-12-52/53-68; 45-12-68-52/53
• Safety Statements: 53-16-36/37-45-61; 53-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• Explode Limits: 10 %
• GHS Hazard statements: H224-H341-H350-H412; H224-H350-H341-H412
• GHS Precautionary statements: P201-P210-P273-P281-P308 + P313; P210-P241-P280-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1218 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 99%; 99%, stab. with ca 0.02% 4-tert-butylcatechol
• Grade: analytical standard; purum
• Contains: ~0.01% 4-tert-butylcatechol as stabilizer; ~0.02% 4-tert-butylcatechol as stabilizer; <1000 ppm p-tert-butylcatechol as inhibitor; 100-150 ppm p-tert-butylcatechol as inhibitor
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2=CHC(CH3)=CH2

DETAILS

MP Biomedicals - 05208280

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I19551

Packaging
100, 500 mL in Sure/Seal™
18 L in Kilo-Lab™
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Sigma Aldrich - 464953

Packaging
90, 200, 400 L in Kilo-Lab™
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