tricosanoic acid

• ChemBase ID: 3173
• Molecular Formular: C23H46O2
• Molecular Mass: 354.61014
• Monoisotopic Mass: 354.34978071
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
• InChIKey: XEZVDURJDFGERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricosanoic acid
• IUPAC Traditional name: tricosanoic acid
• Synonyms: Tricosanoic Acid; Tricosanoic acid; N-TRICOSANOIC

Database IDs

• CAS Number: 2433-96-7
• EC Number: 219-419-7
• MDL Number: MFCD00002808
• Beilstein Number: 1795192
• PubChem SID: 24889485; 160966617; 24900387; 46507803
• PubChem CID: 17085

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.712758
• LogD (pH = 7.4): 6.953623
• Log P: 9.368564
• Molar Refractivity: 109.2906 cm^3
• Polarizability: 43.62901 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 9.39
• LOG S: -7.14
• Solubility (Water): 2.57e-05 g/l

PROPERTIES

Physical Property

• Melting Point: 77-79 °C; 77-79 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); ≥99% (capillary GC); 99%
• Ignition Residue: ≤0.05%
• Linear Formula: CH3(CH2)21COOH

DETAILS

MP Biomedicals - 05219022

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156991

Purity: 99%

DrugBank - DB03500

Drug information: experimental