octanedioic acid

• ChemBase ID: 70575
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CCCCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanedioic acid
• IUPAC Traditional name: suberic acid; suberate
• Synonyms: Octanedioic acid; Hexane-1,6-dicarboxylic acid; Suberic acid; Octane-1,8-dioic acid; Octanedioc acid; SUBERIC ACID; Octanedioic acid; Suberic acid; 1,8-辛二酸; 辛二酸

Database IDs

• CAS Number: 505-48-6
• EC Number: 208-010-9
• MDL Number: MFCD00004428
• Beilstein Number: 1210161
• Merck Index: 148862
• PubChem SID: 24882012; 24899642; 162036290
• PubChem CID: 10457
• CHEBI ID: 9300
• CHEMBL: 1162491
• Chemspider ID: 10025
• Wikipedia Title: Suberic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.1505446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6658599
• LogD (pH = 7.4): -4.1714606
• Log P: 1.3797917
• Molar Refractivity: 41.941 cm^3
• Polarizability: 16.595043 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.46 g/L in water
• Melting Point: 139-141°C; 139-146 °C; 140-144 °C; 140-144 °C(lit.); 140-144°C; 141–144 °C; 141-144°C
• Boiling Point: 230 °C/15 mmHg(lit.); 230°C; 230°C @ 15 mm Hg; 230 °C at 15 mmHg; 230°C/15mm
• Flash Point: 203°C(397°F); 210 °C; 210°C; 410 °F
• Density: 1.272 g/cm^3 (25 °C)
• pKa: 4.526, 5.498

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: HOOC(CH2)6COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02102969

Crystalline
Purity: ~99%

Sigma Aldrich - S5200

Packaging
100, 500 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. S5200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.