dodecanedioic acid

• ChemBase ID: 109859
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: OC(=O)CCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
• InChIKey: TVIDDXQYHWJXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanedioic acid
• IUPAC Traditional name: dodecanedioic acid
• Synonyms: DECAMETHYLENEDICARBOXYLIC ACID; Dodecanedioic acid; Dodecanedioic acid; Decane-1,10-dicarboxylic acid; 1,10-Decanedicarboxylic acid; 癸烷-1,10-二羧酸; 十二烷二酸

Database IDs

• CAS Number: 693-23-2; 142610-44-4
• EC Number: 211-746-3
• MDL Number: MFCD00002735
• Beilstein Number: 1782580
• PubChem SID: 162095432; 24867602; 24893317; 24894316
• PubChem CID: 12736
• CHEBI ID: 4676
• Chemspider ID: 12213
• KEGG ID: C02678
• Wikipedia Title: Dodecanedioic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8464553
• LogD (pH = 7.4): -1.6718148
• Log P: 3.1580663
• Molar Refractivity: 60.345 cm^3
• Polarizability: 23.89632 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol; ethanol: soluble0.1 g/mL, clear
• Apperance: white flakes
• Melting Point: 127-129 °C(lit.); 127-129 °C; 127-131 °C; 127-131°C
• Boiling Point: 244-245°C/10mm; 245 °C/10 mmHg(lit.); 245 °C
• Flash Point: 220 °C; 220 °C; 227°C(440°F); 428 °F
• Density: 1.066g/cm3; 1.150
• Vapor Pressure: 21 mmHg ( 222 °C)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: JR2370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%; 99%
• Grade: purum
• Linear Formula: HOOC(CH2)10COOH

DETAILS

MP Biomedicals - 05212812

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D1009

Packaging
100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D1009.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.