cyclododecanecarboxylic acid

• ChemBase ID: 152764
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: C1CCCCCC(CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCCCCCCCCC1
• InChI: InChI=1S/C13H24O2/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2,(H,14,15)
• InChIKey: JWIPDQOXAJMVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododecanecarboxylic acid
• IUPAC Traditional name: cyclododecanecarboxylic acid
• Synonyms: Cyclododecanecarboxylic acid; 环十二烷羧酸

Database IDs

• CAS Number: 884-36-6
• EC Number: 212-937-4
• MDL Number: MFCD00216693
• Beilstein Number: 1869970
• PubChem SID: 24857259; 162246907
• PubChem CID: 70165

CALCULATED PROPERTIES

• Acid pKa: 5.112925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.021546
• LogD (pH = 7.4): 2.2924254
• Log P: 4.5575686
• Molar Refractivity: 61.4519 cm^3
• Polarizability: 24.452616 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98 °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: ≥97.0%
• Empirical Formula (Hill Notation): C13H24O2

DETAILS

Sigma Aldrich - 28700

Packaging
1 g in glass bottle