docosanoic acid

• ChemBase ID: 102265
• Molecular Formular: C22H44O2
• Molecular Mass: 340.58356
• Monoisotopic Mass: 340.33413065
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
• InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosanoic acid
• IUPAC Traditional name: behenic acid
• Synonyms: BEHENIC ACID, REAGENT GRADE; docosanoic acid; Behenic acid; Docosanoic Acid; BEHENIC ACID; Behenic acid, Docosanoic acid; 1-Docosanoic acid; n-Docosanoic acid, n-Docosanoate, Glycon B-70, Hydrofol Acid 560, Hydrofol 2022-55, Hystrene 5522, Hystrene 9022, Prifrac 2989, C22:0 (Lipid numbers); 山嵛酸; 二十二烷酸; 山萮酸

Database IDs

• CAS Number: 112-85-6
• EC Number: 204-010-8
• MDL Number: MFCD00002807
• Beilstein Number: 1792887
• Merck Index: 141023
• PubChem SID: 162090245; 24847384; 24852985
• PubChem CID: 8215
• CHEBI ID: 28941
• CHEMBL: 1173474
• Chemspider ID: 7923
• KEGG ID: C08281
• Unique Ingredient Identifier: H390488X0A
• Wikipedia Title: Behenic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.268189
• LogD (pH = 7.4): 6.509054
• Log P: 8.923995
• Molar Refractivity: 104.6896 cm^3
• Polarizability: 41.78347 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White to yellowish crystals or powder
• Melting Point: 72-80 °C; 72-80 °C(lit.); 74-78°C; 78-81 °C; 79-81 °C; 80.0 °C
• Boiling Point: 306 °C; 306°C/60mm

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%; ≥80% (GC); ≥99.0% (GC); 80%; 85%; 95+%; 99%; tech. 85%
• Grade: analytical standard; puriss.; REAGENT; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)20COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05210103

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05204137

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154815

(Docosanoic acid) Purity: 80%

MP Biomedicals - 02100890

Crystalline
Purity: Approx. 99%

Sigma Aldrich - 216941

Packaging
5 g in poly bottle