(1,1,1,4,4,4-2H6)butane

• ChemBase ID: 148846
• Molecular Formular: C4H10
• Molecular Mass: 58.1222
• Monoisotopic Mass: 58.07825032
• SMILES: CCCC
• Canonical SMILES: CCCC
• InChI: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
• InChIKey: IJDNQMDRQITEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1,4,4,4-^2H₆)butane
• IUPAC Traditional name: (1,1,1,4,4,4-^2H₆)butane
• Synonyms: Butane-1,1,1,4,4,4-d6; 丁烷-1,1,1,4,4,4-d6

Database IDs

• CAS Number: 13183-67-0
• MDL Number: MFCD00190392
• PubChem SID: 162243019; 24872386
• PubChem CID: 16213390

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.)
• Vapor Pressure: 51.6 psi ( 37.7 °C)
• Vapor Density: 2.11 (vs air)
• Mass Shift: M+6

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: 98 atom % D
• Linear Formula: CD3CH2CH2CD3

DETAILS

Sigma Aldrich - 488305

Packaging
500 mL 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
Control valve Z146943 (brass, 1/4" hose outlet) or Z187224 (SS, 1/4" compression fitting outlet)