buta-1,3-diene

• ChemBase ID: 92163
• Molecular Formular: C4H6
• Molecular Mass: 54.09044
• Monoisotopic Mass: 54.04695019
• SMILES: C=CC=C
• Canonical SMILES: C=CC=C
• InChI: InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
• InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: buta-1,3-diene
• IUPAC Traditional name: 1,3-butadiene
• Synonyms: 1,3-Butadiene; Biethylene; Erythrene; Divinyl; Vinylethylene; 1,3-Butadiene; Buta-1,3-diene; 1,3-Butadiene solution; 1,3-丁二烯; 1,3-丁二烯 溶液

Database IDs

• CAS Number: 106-99-0
• EC Number: 203-450-8
• MDL Number: MFCD00008659
• Beilstein Number: 605258
• PubChem SID: 24857754; 162078861
• PubChem CID: 7845
• CHEBI ID: 39478
• CHEMBL: 537970
• Chemspider ID: 7557
• KEGG ID: C16450
• Unique Ingredient Identifier: JSD5FGP5VD
• Wikipedia Title: 1,3-Butadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6340246
• LogD (pH = 7.4): 1.6340246
• Log P: 1.6340246
• Molar Refractivity: 20.2944 cm^3
• Polarizability: 7.6932287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 735 ppm in water
• Apperance: Colourless gas; or refrigerated liquid
• Melting Point: -108.9 °C, 164.3 K, -164.0 °F; -109 °C(lit.); -109°C
• Boiling Point: -4.4°C; -4.5 °C(lit.); -5°C
• Flash Point: -104.8 °F; -76 °C; -76°C; -85 °C
• Auto Ignition Point: 788 °F
• Density: 0.62; 0.62 g/mL at 20 °C(lit.); 0.64 g/cm^3 at -6 °C, liquid; 0.682 g/mL at 25 °C; 0.806 g/mL at 25 °C
• Refractive Index: n20/D 1.376; n20/D 1.493
• Vapor Pressure: 1863 mmHg ( 21 °C)
• Vapor Density: 1.9 (15 °C, vs air)
• Viscosity: 0.25 cP at 0 °C

Safety Information

• Storage Warning: Extremely Flammable/Carcinogenic/Toxic/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold
• RTECS: EI9275000
• European Hazard Symbols: Flammable (F); Highly flammable (F+); Nature polluting (N); Toxic (T)
• UN Number: 1010; 1993
• German water hazard class: 2
• Hazard Class: 2.1; 3
• Packing Group: 2
• Risk Statements: 45-46-11-38-48/20-51/53-62-65-67; 45-46-12; 45-46-63-11-38-48/20-65-67; R45 R46 R12
• Safety Statements: 53-16-36/37-45-61-62; 53-16-36/37-45-62; 53-45; S45 S53
• GHS Pictograms: GHS02; GHS04; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: Flammable, irritative, carcinogen
• Explode Limits: 12 %
• GHS Hazard statements: H220-H280-H340-H350; H225-H304-H315-H336-H340-H350-H361d-H373; H225-H304-H315-H336-H340-H350-H361f-H373-H411
• GHS Precautionary statements: P201-P210-P261-P273-P281-P301 + P310; P201-P210-P261-P281-P301 + P310-P308 + P313; P201-P210-P308 + P313-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1010 2.1; UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥99%; ≥99.5% (GC)
• Concentration: 15 wt. % in hexane; 20 wt. % in toluene
• Grade: puriss.; purum
• Impurities: ≤0.05% isobutylene; ≤0.1% 1-butene; ≤0.1% trans-2-butene
• Contains: p-tert-butylcatechol as inhibitor
• Linear Formula: CH2=CHCH=CH2
• Empirical Formula (Hill Notation): C4H6

DETAILS

Apollo Scientific Ltd - OR8596

Stabilised with 4-tert-butylcatechol, Cylinder

Sigma Aldrich - 695904

Packaging
250 g in glass bottle

Sigma Aldrich - 695580

Packaging
250 g in glass bottle

Sigma Aldrich - 295035

Biochem/physiol Actions
Environmental carcinogen. Induces cardiac hemangiosarcomas in mice.
General description
May contain up to 4% dimer impurity.
Packaging
1 kg in Sure-Pac™
100, 400 g in Sure-Pac™
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.

Sigma Aldrich - 18869

Biochem/physiol Actions
Environmental carcinogen. Induces cardiac hemangiosarcomas in mice.
Other Notes
Sales restrictions may apply
Packaging
pressure tin with 10 mL (net ~6.2 g)

Sigma Aldrich - 18881

Biochem/physiol Actions
Environmental carcinogen. Induces cardiac hemangiosarcomas in mice.
Other Notes
Sales restrictions may apply
Packaging
pressure tin with 250 mL (net ~155 g)

Sigma Aldrich - 18871

Biochem/physiol Actions
Environmental carcinogen. Induces cardiac hemangiosarcomas in mice.
Other Notes
Sales restrictions may apply
Packaging
pressure tin with 100 mL (net ~62 g)