(1-13C)butane

• ChemBase ID: 138110
• Molecular Formular: C4H10
• Molecular Mass: 59.11485484
• Monoisotopic Mass: 59.08160516
• SMILES: CCC[13CH3]
• Canonical SMILES: [13CH3]CCC
• InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3/i1+1
• InChIKey: IJDNQMDRQITEOD-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)butane
• IUPAC Traditional name: (1-^1^3C)butane
• Synonyms: Butane-1-13C; 丁烷-1-13C

Database IDs

• CAS Number: 22612-53-9
• MDL Number: MFCD00190282
• PubChem SID: 24872388; 162232368
• PubChem CID: 11535546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2420006
• LogD (pH = 7.4): 2.2420006
• Log P: 2.2420006
• Molar Refractivity: 20.2062 cm^3
• Polarizability: 8.135983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -138 °C(lit.)
• Boiling Point: -0.5 °C(lit.)
• Auto Ignition Point: 761 °F
• Vapor Pressure: 51.6 psi ( 37.7 °C)
• Vapor Density: 2.11 (vs air)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1011
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 16
• GHS Pictograms: GHS04
• GHS Signal Word: Warning
• GHS Hazard statements: H280
• GHS Precautionary statements: P410 + P403
• RID/ADR: UN 1011 2.1

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: CH3CH2CH213CH3

DETAILS

Sigma Aldrich - 488321

Packaging
100 mL in Sure-Pac™
Sure/Pac™ cylinder with brass 1/4" male NPT 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
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.
Legal Information
Sure/Pac is a trademark of Sigma-Aldrich Co. LLC