naphthalen-1-yl dodecanoate

• ChemBase ID: 102362
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: CCCCCCCCCCCC(=O)Oc1c2ccccc2ccc1
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-18-22(23)24-21-17-13-15-19-14-11-12-16-20(19)21/h11-17H,2-10,18H2,1H3
• InChIKey: CJSQRFDKBOSEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl dodecanoate
• IUPAC Traditional name: naphthalen-1-yl dodecanoate
• Synonyms: Dodecanoic acid 1-naphthyl ester; 1-Naphthyl dodecanoate; α-NAPHTHYL LAURATE

Database IDs

• CAS Number: 4227-99-0
• PubChem SID: 162088648
• PubChem CID: 4112759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2716374
• LogD (pH = 7.4): 7.2716374
• Log P: 7.2716374
• Molar Refractivity: 99.6765 cm^3
• Polarizability: 40.774563 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 05221195

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101337

Crystalline
α-Naphthol-free
Esterase substrate