acetic acid; dodecan-1-amine

• ChemBase ID: 109062
• Molecular Formular: C14H31NO2
• Molecular Mass: 245.40144
• Monoisotopic Mass: 245.23547924
• SMILES: CC(=O)O.CCCCCCCCCCCCN
• Canonical SMILES: CC(=O)O.CCCCCCCCCCCCN
• InChI: InChI=1S/C12H27N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2(3)4/h2-13H2,1H3;1H3,(H,3,4)
• InChIKey: HBRNMIYLJIXXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dodecan-1-amine
• IUPAC Traditional name: N-dodecylamine; acetic acid
• Synonyms: n-DODECYLAMINE ACETATE

Database IDs

• CAS Number: 2016-56-0
• EC Number: 217-956-1
• PubChem SID: 162095022
• PubChem CID: 263045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2310013
• LogD (pH = 7.4): 1.6507778
• Log P: 4.2549896
• Molar Refractivity: 60.6004 cm^3
• Polarizability: 24.42432 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68°C

Safety Information

• RTECS: JR6490000