(2H6)buta-1,3-diene

• ChemBase ID: 148544
• 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: (^2H₆)buta-1,3-diene
• IUPAC Traditional name: (^2H₆)buta-1,3-diene
• Synonyms: 1,3-Butadiene-d6; 1,3-丁二烯-d6

Database IDs

• CAS Number: 1441-56-1
• MDL Number: MFCD00142516
• PubChem SID: 24872252; 162242719
• PubChem CID: 518944

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

• Melting Point: -109 °C(lit.)
• Boiling Point: -4.5 °C(lit.)
• Auto Ignition Point: 788 °F
• Vapor Pressure: 3102 mmHg ( 37.7 °C)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1010
• German water hazard class: 2
• Hazard Class: 2.1
• Risk Statements: 45-46-12
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H340-H350
• GHS Precautionary statements: P201-P210-P308 + P313-P410 + P403
• RID/ADR: UN 1010 2.1

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Linear Formula: D2C=CDCD=CD2

DETAILS

Sigma Aldrich - 487228

Packaging
1 L in steel cylinder
Lecture bottle with brass CGA 110/180 valve
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Recommended products
Stainless steel control valves Z146951 or Z187224