(2H12)pentane

• ChemBase ID: 149381
• Molecular Formular: C5H12
• Molecular Mass: 72.14878
• Monoisotopic Mass: 72.09390038
• SMILES: CCCCC
• Canonical SMILES: CCCCC
• InChI: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
• InChIKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)pentane
• IUPAC Traditional name: (^2H₁₂)pentane
• Synonyms: Pentane-d12; n-Pentane-d; 戊烷-d12

Database IDs

• CAS Number: 2031-90-5
• EC Number: 203-692-4
• MDL Number: MFCD00190495
• PubChem SID: 24872566; 162243547
• PubChem CID: 137286

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865692
• LogD (pH = 7.4): 2.6865692
• Log P: 2.6865692
• Molar Refractivity: 24.8072 cm^3
• Polarizability: 9.982537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -130°C
• Boiling Point: 36 °C(lit.); 36°C
• Flash Point: -49 °C; -49°C(-56°F); -56.2 °F
• Density: 0.731; 0.731 g/mL at 25 °C(lit.)
• Refractive Index: 1.3580; n20/D 1.358(lit.)
• Mass Shift: M+12

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Flammable (F); Highly flammable (F+); Nature polluting (N); X
• UN Number: 1265; UN1265
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 12-51/53-65-66-67
• Safety Statements: 16; 9-16-29-33-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H336; H225-H304-H336-H303-H333-H401-H411
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P301 + P310-P331
• RID/ADR: UN 1265 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 84.25
• Linear Formula: CD3(CD2)3CD3

DETAILS

Sigma Aldrich - 490482

Packaging
5 g in glass bottle