decanedioic acid

• ChemBase ID: 5286
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C(=O)(O)CCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
• InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decanedioic acid
• IUPAC Traditional name: sebacic acid; sebacate
• Synonyms: decanedioic acid; 1,8-octanedicarboxylic acid; Sebacic acid; Decanedioic acid; SEBACIC ACID; Octane-1,8-dicarboxylic acid; Sebacic acid; Decanedioic acid; 癸二酸; 癸二酸

Database IDs

• CAS Number: 111-20-6
• EC Number: 203-845-5
• MDL Number: MFCD00004440
• Beilstein Number: 1210591
• Merck Index: 148415
• PubChem SID: 160968715; 24888271; 24888270; 24857096; 99444116
• PubChem CID: 5192
• Wikipedia Title: Sebacic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.720087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0629376
• LogD (pH = 7.4): -2.4331248
• Log P: 2.268929
• Molar Refractivity: 51.143 cm^3
• Polarizability: 20.239363 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -2.35
• Solubility (Water): 9.12e-01 g/l

PROPERTIES

Physical Property

• Solubility: 0.25 g/L in water; ethanol: soluble100 mg/mL; ketones and ethers: soluble
• Apperance: Powder
• Melting Point: 130-133 °C; 131–134.5 °C; 131-134°C; 133-137 °C(lit.); 134.5°C
• Boiling Point: 294°C; 294.4 °C at 100 mmHg; 294.5 °C/100 mmHg(lit.); 294.5°C; 295°C/100mm
• Flash Point: 220°C(428°F)
• Density: 1.207 g/ml; 1.209 g/cm^3 (25 °C); 1.271
• Vapor Pressure: 1 mmHg ( 183 °C)
• pKa: 4.720, 5.450

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VS0875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~90% (GC); ~95% (GC); ≥95.0% (GC); 94-95%; 95+%; 98+%; 99%
• Grade: technical
• Linear Formula: HO2C(CH2)8CO2H

DETAILS

MP Biomedicals - 05218418

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102859

Crystalline
Purity: 94-95%

DrugBank - DB07645

Drug information: experimental

Sigma Aldrich - S2625

Quality
Titrimetric assay can be misleading because impurities are usually other fatty acids.

Sigma Aldrich - 283258

Packaging
1 kg in poly bottle
250 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. 283258.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 84809

Packaging
1 kg in poly bottle
100 g in poly bottle