nonadecanoic acid

• ChemBase ID: 106815
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
• InChIKey: ISYWECDDZWTKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonadecanoic acid
• IUPAC Traditional name: nonadecanoic acid
• Synonyms: NONADECYLIC ACID; C19:0; NSC 11914; Nonadecylic acid; Nonadecanoic acid; 十九烷酸

Database IDs

• CAS Number: 646-30-0
• EC Number: 211-472-4
• MDL Number: MFCD00002754
• Beilstein Number: 1786261
• PubChem SID: 162087232; 24886388; 24897725
• PubChem CID: 12591
• CHEBI ID: 39246
• CHEMBL: 1169674
• Chemspider ID: 12071
• Wikipedia Title: Nonadecylic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.934483
• LogD (pH = 7.4): 5.1753483
• Log P: 7.5902886
• Molar Refractivity: 90.8866 cm^3
• Polarizability: 36.247723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White flakes or powder
• Melting Point: 68-70 °C(lit.); 68-70°C
• Boiling Point: 236°C (10 mmHg) ; 297°C (100 mmHg)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26; S26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• 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: room temp

Product Information

• Purity: ≥98% (GC); ≥98.0% (GC); ≥99.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)17COOH

DETAILS

Sigma Aldrich - N5252

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N5252.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 74190

Biochem/physiol Actions
Nonadecanoic acid, a 19-carbon saturated fatty acid, has anti-tumor activity. It has inhibitory activity on the proliferation of HL-60 cells, a human tumor cell line 1.