docosanedioic acid

• ChemBase ID: 108411
• Molecular Formular: C22H42O4
• Molecular Mass: 370.56648
• Monoisotopic Mass: 370.30830982
• SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
• InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosanedioic acid
• IUPAC Traditional name: docosanedioic acid
• Synonyms: Docosanedioic acid; Felogenic acid; Phelogenic acid; Phellogenic acid; 1,22-Docosanedoic acid; 1,20-Eicosanedicarboxylic acid; Docosanedioic acid; 1,22-DOCOSANEDIOIC ACID; 二十二碳烷酸

Database IDs

• CAS Number: 505-56-6
• MDL Number: MFCD00002806
• Beilstein Number: 1801600
• PubChem SID: 24867513; 24858496; 162094376
• PubChem CID: 244872
• Wikipedia Title: Docosanedioic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.292142
• LogD (pH = 7.4): 2.773872
• Log P: 7.603753
• Molar Refractivity: 106.355 cm^3
• Polarizability: 42.267616 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White solid
• Melting Point: 119-125 °C(lit.); 125-128 °C; 130-131 °C
• Boiling Point: 527 °C
• Flash Point: 286.6 °C
• Density: 0.972 g/cm^3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 85%
• Grade: purum
• Linear Formula: HOOC(CH2)20COOH

DETAILS

MP Biomedicals - 05207265

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 306673

Packaging
1 g in glass bottle