dodecanedioic acid diamine

• ChemBase ID: 147165
• Molecular Formular: C12H28N2O4
• Molecular Mass: 264.36172
• Monoisotopic Mass: 264.20490739
• SMILES: C(CCCCCC(=O)O)CCCCC(=O)O.N.N
• Canonical SMILES: OC(=O)CCCCCCCCCCC(=O)O.N.N
• InChI: InChI=1S/C12H22O4.2H3N/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;;/h1-10H2,(H,13,14)(H,15,16);2*1H3
• InChIKey: GPEVMRFAFMVKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanedioic acid diamine
• IUPAC Traditional name: dodecanedioic acid diamine
• Synonyms: 1,10-Decanedicarboxylic acid diammonium salt; Ammonium dodecanedioate dibasic; Decane-1,10-dicarboxylic acid diammonium salt; Dodecanedioic acid diammonium salt; Dodecanedioic acid diammonium salt; Ammonium dodecanedioate dibasic; 1,10-癸二酸 二铵盐; 十二双酸铵 二元; 癸烷-1,10-二羧酸 二铵盐; 十二烷二酸 二铵盐; 十二烷二酸 二铵盐; 十二烷二酸二元铵

Database IDs

• CAS Number: 72447-43-9
• MDL Number: MFCD00075116
• Beilstein Number: 9444826
• PubChem SID: 24860516; 162241356; 24867607
• PubChem CID: 71311262

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

• Melting Point: ~167 °C (dec.); 170 °C (dec.)(lit.)

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: ≥95.0% (T); 97%
• Grade: purum
• Linear Formula: NH4OOC(CH2)10COONH4

DETAILS

Sigma Aldrich - 338079

Packaging
100 g in poly bottle