naphthalen-1-yl decanoate

• ChemBase ID: 132234
• Molecular Formular: C20H26O2
• Molecular Mass: 298.41924
• Monoisotopic Mass: 298.19328007
• SMILES: CCCCCCCCCC(=O)Oc1cccc2c1cccc2
• Canonical SMILES: CCCCCCCCCC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C20H26O2/c1-2-3-4-5-6-7-8-16-20(21)22-19-15-11-13-17-12-9-10-14-18(17)19/h9-15H,2-8,16H2,1H3
• InChIKey: BHZDUUIJMMLTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl decanoate
• IUPAC Traditional name: naphthalen-1-yl decanoate
• Synonyms: Capric acid 1-naphthyl ester; 1-Naphthyl decanoate

Database IDs

• CAS Number: 52664-28-5
• MDL Number: MFCD00056597
• PubChem SID: 24897858; 162226511
• PubChem CID: 4549693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3825
• LogD (pH = 7.4): 6.3825
• Log P: 6.3825
• Molar Refractivity: 90.4745 cm^3
• Polarizability: 37.080544 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C