2,3-dimethylbuta-1,3-diene

• ChemBase ID: 110692
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: CC(=C)C(=C)C
• Canonical SMILES: CC(=C)C(=C)C
• InChI: InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3
• InChIKey: SDJHPPZKZZWAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbuta-1,3-diene
• IUPAC Traditional name: 2,3-dimethyl-1,3-butadiene
• Synonyms: 2,3-Dimethyl-1,3-butadiene; 2,3-DIMETHYL-1,3-BUTADIENE; 2,3-二甲基-1,3-丁二烯

Database IDs

• CAS Number: 513-81-5
• EC Number: 208-172-0
• MDL Number: MFCD00008595
• Beilstein Number: 605285
• Merck Index: 143238
• PubChem SID: 24848729; 24864689; 162096000
• PubChem CID: 10566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.120747
• LogD (pH = 7.4): 2.120747
• Log P: 2.120747
• Molar Refractivity: 28.8584 cm^3
• Polarizability: 11.380313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76 °C(lit.); -76°C
• Boiling Point: 68-69 °C(lit.); 68-69°C
• Flash Point: -1 °C; -1°C(30°F); 30.2 °F
• Density: 0.726; 0.726 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438(lit.); n20/D 1.439
• Vapor Pressure: 269 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 16-23; 9-16-29-33-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210; P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (GC); 98%; 98%, stab. with 100ppm BHT
• Grade: analytical standard
• Contains: ~0.01% 2,6-di-tert-butyl-4-methylphenol as stabilizer; 100 ppm BHT as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2=C(CH3)C(CH3)=CH2

DETAILS

MP Biomedicals - 05215950

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 145491

Packaging
10, 50 g in glass bottle

REFERENCES

• For examples of use in Diels-Alder reactions, see: Org. Synth. Coll., 3, 310 (1955); 7, 4 (1990). For an asymmetric Diels-Alder reaction catalyzed by a chiral acyloxyborane, see: Org. Synth. Coll., 9, 722 (1998).
• For use in phosphole synthesis, see Dichlorophenylphosphine, A10284.