tetradecanedioic acid

• ChemBase ID: 109061
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: OC(=O)CCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
• InChIKey: HQHCYKULIHKCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecanedioic acid
• IUPAC Traditional name: tetradecanedioic acid
• Synonyms: 1,12-DODECANEDICARBOXYLIC ACID; Dodecanedicarboxylic acid; Tetradecanedioic acid; tetradecanedioic acid; 十四碳二元酸; 十四烷二酸

Database IDs

• CAS Number: 821-38-5
• EC Number: 212-476-9
• MDL Number: MFCD00002743
• Beilstein Number: 1788202
• PubChem SID: 24893655; 162096132; 24888720
• PubChem CID: 13185

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7355926
• LogD (pH = 7.4): -0.7826774
• Log P: 4.0472035
• Molar Refractivity: 69.547 cm^3
• Polarizability: 27.561646 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C; 124-127 °C(lit.); 126 - 128°C
• Hydrophobicity(logP): 4.208

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: ≥98.0% (GC); 95%; 95+%; 99%
• Grade: purum
• Linear Formula: HOOC(CH2)12COOH

DETAILS

Sigma Aldrich - D221201

Packaging
25 g in poly bottle
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. D221201.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.