4-(dodecyldimethylazaniumyl)butanoate

• ChemBase ID: 154115
• Molecular Formular: C18H37NO2
• Molecular Mass: 299.49188
• Monoisotopic Mass: 299.28242943
• SMILES: CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CCCC(=O)[O-])(C)C
• InChI: InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3
• InChIKey: ZFVNBVQBIZJUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dodecyldimethylazaniumyl)butanoate
• IUPAC Traditional name: 4-(dodecyldimethylammonio)butanoate
• Synonyms: N-Dodecyl-N,N-(dimethylammonio)butyrate; DDMAB

Database IDs

• CAS Number: 15163-30-1
• MDL Number: MFCD00270854
• PubChem SID: 162248254
• PubChem CID: 11536737

CALCULATED PROPERTIES

• Acid pKa: 4.5276527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6462708
• LogD (pH = 7.4): 1.6819874
• Log P: 0.9119384
• Molar Refractivity: 112.9594 cm^3
• Polarizability: 35.751488 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Critical Micelle Concentration: 4.3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥94%
• Description: zwitterionic
• Empirical Formula (Hill Notation): C18H37NO2