dodecane

• ChemBase ID: 2488
• Molecular Formular: C12H26
• Molecular Mass: 170.33484
• Monoisotopic Mass: 170.20345083
• SMILES: CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC
• InChI: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: SNRUBQQJIBEYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane
• IUPAC Traditional name: dodecane
• Synonyms: Dodecane; Density Standard 749 kg/m3; Dodecane; n-DODECANE; Dodecane; n-Dodecane; 十二烷; 密度标准品 749kg/m3; 十二烷; 正十二烷

Database IDs

• CAS Number: 112-40-3
• EC Number: 203-967-9
• MDL Number: MFCD00008969
• Beilstein Number: 1697175
• PubChem SID: 24867566; 24893654; 160965938; 46505000; 24857944; 24867950; 24867586
• PubChem CID: 8182
• CHEBI ID: 28817
• CHEMBL: 30959
• Chemspider ID: 7890
• DrugBank ID: DB02771
• Gmelin ID: 201408
• KEGG ID: C08374
• MeSH Name: n-dodecane
• Unique Ingredient Identifier: 11A386X1QH
• Wikipedia Title: Dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7985497
• LogD (pH = 7.4): 5.7985497
• Log P: 5.7985497
• Molar Refractivity: 57.0142 cm^3
• Polarizability: 22.910648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.42
• LOG S: -5.99
• Solubility (Water): 1.76e-04 g/l

PROPERTIES

Physical Property

• Solubility: 3.7e-06 mg/mL at 25 oC [KERTES,AS (1989)]
• Apperance: Colorless liquid; Liquid
• Melting Point: -10°C; -9.6 °C (14 °F); -9.6 °C(lit.); -9.6°C; -9.94999999999999 - -9.34999999999997°C (263.2 - 263.8 K)
• Boiling Point: 213.85 - 217.85°C (487 - 491 K); 215-217 °C(lit.); 215-217°C; 216 °C (421 °F); 216°C
• Flash Point: 159.8 °F; 181.4 °F; 71 °C; 71°C(159°F); 83 °C
• Auto Ignition Point: 203 °C (397 °F); 205 °C; 401 °F
• Density: 0.749; 0.75 g/mL at 25 °C(lit.); 0.753 at 25 °C (water = 1); 0.753 g/ml; 780.8 mg mL^-1
• Refractive Index: 1.421; 1.4220; n20/D 1.421; n20/D 1.421(lit.); n20/D 1.422
• Vapor Pressure: 0.3 mm Hg at 20 °C, 1 mm Hg at 48 °C.; 1 mmHg ( 47.8 °C); 40 Pa (at 20 °C)
• Vapor Density: 5.9 (air = 1); 5.96 (vs air)
• Partition Coefficient: 6.821
• Hydrophobicity(logP): 6.10 [COATES,M ET AL. (1985)]
• Henry Constant: 1.4 nmol Pa^-1 kg^-1
• Viscosity: 1.34 mPa s
• Odor: Gasoline-like to odorless
• Heat Capacity: 376.00 J K^-1 mol^-1
• Std enthalpy of combustion: -7901.74 kJ mol^-1
• Std enthalpy of formation: -353.5–-350.7 kJ mol^-1
• Std molar entropy: 490.66 J K^-1 mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: JR2125000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 65; 65-66; R:18-36/37/38; R65
• Safety Statements: 23-36-62; 62; S:25-26-37/39; S62
• TSCA Listed: 是
• GHS Pictograms: GHS health hazard; GHS08
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  2

  1

  0
• Explode Limits: 0.6%
• GHS Hazard statements: 304; H304; H304-H227
• GHS Precautionary statements: 301+310, 331; P210-P280-P301+P310-P405-P403+P235-P501A; P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); ≥98.0% (GC); ≥99%; ≥99.8% (GC); 99%; 99+%
• Grade: analytical standard; anhydrous; H&D Fitzgerald Ltd. Quality; purum; ReagentPlus®; technical
• Packaging: ampule of 1000 mg
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤1% undecane; olefins, none detected
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)10CH3

DETAILS

MP Biomedicals - 02195158

Purity: 99%
Clear, colorless liquid
1 ml = 0.75 g

MP Biomedicals - 05209636

MP Biomedicals Rare Chemical collection

DrugBank - DB02771

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 44030

Packaging
1 L in glass bottle

Sigma Aldrich - 297879

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - D221104

Packaging
100, 500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC