decane

• ChemBase ID: 2539
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC
• InChI: InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: DIOQZVSQGTUSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane
• IUPAC Traditional name: decane
• Synonyms: Decane; Decane; N-DECANE, CERTIFIED GRADE; n-DECANE; n-Decane; 癸烷; 正癸烷

Database IDs

• CAS Number: 124-18-5
• EC Number: 204-686-4
• MDL Number: MFCD00008954
• Beilstein Number: 1696981
• PubChem SID: 46507334; 160965989; 24867948; 24869116; 24894240; 24858449; 24858429
• PubChem CID: 15600
• CHEBI ID: 41808
• CHEMBL: 134537
• Chemspider ID: 14840
• DrugBank ID: DB02826
• MeSH Name: decane
• Wikipedia Title: Decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9094124
• LogD (pH = 7.4): 4.9094124
• Log P: 4.9094124
• Molar Refractivity: 47.8122 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.87
• LOG S: -5.3
• Solubility (Water): 7.10e-04 g/l

PROPERTIES

Physical Property

• Solubility: 5.2e-05 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Soluble in alcohol and ethers
• Apperance: Colorless liquid; Liquid
• Melting Point: -29.7 °C; -30 °C(lit.); -30.45 - -29.25°C (242.7 - 243.9 K); -30°C
• Boiling Point: 168-178 °C; 172-174°C; 173.75 - 174.35°C (446.9 - 447.5 K); 174 °C(lit.); 274.1 °C at 1013.25 hPa
• Flash Point: 114.8 °F; 46 °C; 46.0 °C; 46°C(115°F); 52 °C (closed cup and ASTM D93)
• Auto Ignition Point: 208 °C (ASTM D-2155); 210.0 °C; 410 °F
• Density: .734 g/cm^3 at 15 °C; 0.73 g/mL at 25 °C(lit.); 0.730; 0.730 g/mL at 20 °C; 730 mg mL^-1
• Refractive Index: 1.411–1.412; 1.4115; n20/D 1.411(lit.); n20/D 1.412
• Vapor Pressure: 1 mmHg ( 16.5 °C); 1.73 hPa at 20 °C; 195 Pa; 3.77 mmHg ( 37.7 °C)
• Vapor Density: 4.9 (air = 1); 4.9 (vs air)
• Partition Coefficient: 5.802
• Hydrophobicity(logP): 5.01 [COATES,M ET AL. (1985)]
• Henry Constant: 2.1 nmol Pa^-1 gk^-1
• Viscosity: 920 μPa s (at 20 °C)
• Odor: Gasoline-like
• Heat Capacity: 315.46 J K^-1 mol^-1
• Std enthalpy of combustion: -6779.21–-6777.45 kJ mol^-1
• Std enthalpy of formation: -302.1–-299.9 kJ mol^-1
• Std molar entropy: 425.89 J K^-1 mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: HD6550000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 2247; UN2247
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; 10-65; 10-65-66; R:10-18-36/37/38; R10, R65
• Safety Statements: 23-36-60-62; 62; S:9-16-25-26-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS health hazard; GHS02; GHS08
• GHS Signal Word: DANGER; Danger; Warning
• NFPA704:
  

  2

  1

  0
• Explode Limits: 0.8–2.6%; 2.6 %
• GHS Hazard statements: 226, 304; H226; H226-H304; H304-H226
• GHS Precautionary statements: 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-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
• RID/ADR: UN 2247 3/PG 3

Product Information

• Purity: ≥99%; ≥95%; ≥95.0% (GC); ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.8% (GC); 99%; 99+%
• Grade: analytical standard; analytical standard, for environmental analysis; anhydrous; purum; ReagentPlus®; SAJ special grade
• Packaging: ampule of 1000 mg
• Evaporation Residue: <0.0005%
• Impurities: <0.005% water; olefins, none detected
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)8CH3

DETAILS

MP Biomedicals - 05202879

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02195123

Purity: 99+%
1 ml = approx. 0.73 g

DrugBank - DB02826

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 30570

Packaging
1, 2.5 L in glass bottle

Sigma Aldrich - 457116

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

Sigma Aldrich - D901

Application
Internal standard in the GC analysis of oxalic, malonic, and succinic acids in biological materials.
Packaging
100, 500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC