pentadecane

• ChemBase ID: 3368
• Molecular Formular: C15H32
• Molecular Mass: 212.41458
• Monoisotopic Mass: 212.25040102
• SMILES: CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC
• InChI: InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
• InChIKey: YCOZIPAWZNQLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecane
• IUPAC Traditional name: pentadecane
• Synonyms: Pentadecane; Pentadecane; n-Pentadecane; n-Pentadecane; n-PENTADECANE; 十五烷; 正十五烷

Database IDs

• CAS Number: 629-62-9
• EC Number: 211-098-1
• MDL Number: MFCD00008990
• Beilstein Number: 1698194
• PubChem SID: 160966809; 24898408; 24887008; 24887007; 46505677; 24867969
• PubChem CID: 12391
• CHEBI ID: 28897
• Chemspider ID: 11885
• DrugBank ID: DB03715
• KEGG ID: C08388
• MeSH Name: pentadecane
• Unique Ingredient Identifier: 16H6K2S8M2
• Wikipedia Title: Pentadecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.132256
• LogD (pH = 7.4): 7.132256
• Log P: 7.132256
• Molar Refractivity: 70.8172 cm^3
• Polarizability: 28.4516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 8.17
• LOG S: -6.77
• Solubility (Water): 3.57e-05 g/l

PROPERTIES

Physical Property

• Solubility: 2.866 μg L^-1 in water
• Apperance: Colourless liquid
• Melting Point: 16.75 - 9.95000000000005°C (289.9 - 283.1 K); 8-10 °C(lit.); 9°C; 9-10°C
• Boiling Point: 246.85 - 286.85°C (520 - 560 K); 269-270°C; 270 °C(lit.); 270°C
• Flash Point: >132.2°C; 132 °C; 132.00 °C; 132°C(269°F); 269.6 °F
• Density: 0.769; 0.769 g/ml; 0.769 g/mL at 25 °C(lit.); 769 mg mL^-1
• Refractive Index: 1.431; 1.4320; n20/D 1.431; n20/D 1.431(lit.)
• Vapor Pressure: 1 mm Hg at 91.6 °C; 1 mmHg ( 91.6 °C); 457 mPa
• Vapor Density: 7.4 (vs air)
• Partition Coefficient: 7.13
• Henry Constant: 21 nmol Pa^-1 kg^-1
• Odor: Oil of D. guineense fruit
• Heat Capacity: 470.48 J K^-1 mol^-1
• Std enthalpy of combustion: -10.0491–-10.0455 MJ mol^-1
• Std enthalpy of formation: -430.2–-426.2 kJ mol^-1
• Std molar entropy: 587.52 J K^-1 mol^-1
• Transition Temperature: solidification point 8.5-10 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ^-1; RZ1800000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 65-66; R:18
• Safety Statements: 62; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  1

  0
• Explode Limits: 6.5 %
• GHS Hazard statements: H304
• GHS Precautionary statements: P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Gloves
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.8% (GC); 99%
• Grade: analytical standard; analytical standard, for environmental analysis
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)13CH3

DETAILS

MP Biomedicals - 05211454

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156074

Purity: 99%
1 ml = approx. 0.77 g

DrugBank - DB03715

Drug information: experimental

Sigma Aldrich - P3406

Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 76510

Packaging
25, 100 mL in glass bottle