(1,2,3,4-13C4)butane

• ChemBase ID: 135076
• Molecular Formular: C4H10
• Molecular Mass: 62.09281935
• Monoisotopic Mass: 62.09166967
• SMILES: [13CH3][13CH2][13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH3]
• InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3/i1+1,2+1,3+1,4+1
• InChIKey: IJDNQMDRQITEOD-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)butane
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)butane
• Synonyms: Butane-13C4; 丁烷-13C4

Database IDs

• CAS Number: 286425-39-6
• MDL Number: MFCD01075508
• PubChem SID: 162229351
• PubChem CID: 71309065

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

• Flash Point: -60 °C; -76 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1011
• German water hazard class: nwg
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 9-16
• GHS Pictograms: GHS02; GHS04
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• RID/ADR: UN 1011 2.1

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: 13CH3(13CH2)213CH3

DETAILS

Sigma Aldrich - 603368

Packaging
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.