undecanedioic acid

• ChemBase ID: 109538
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: OC(=O)CCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
• InChIKey: LWBHHRRTOZQPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecanedioic acid
• IUPAC Traditional name: undecanedioic acid
• Synonyms: 1,9-NONAMETHYLENE DICARBOXYLIC ACID; 1,9-Nonanedicarboxylic acid; Undecanedioic acid; 壬烷二甲酸; 十一烷二酸

Database IDs

• CAS Number: 1852-04-6
• EC Number: 217-440-6
• MDL Number: MFCD00004444
• Beilstein Number: 1780537
• PubChem SID: 24850703; 162095327
• PubChem CID: 15816

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4018867
• LogD (pH = 7.4): -2.1163833
• Log P: 2.7134976
• Molar Refractivity: 55.744 cm^3
• Polarizability: 22.066584 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(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: 97%
• Linear Formula: HOOC(CH2)9COOH

DETAILS

Sigma Aldrich - 177962

Packaging
1 g in glass bottle