naphthalen-1-yl propanoate

• ChemBase ID: 133979
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: CCC(=O)Oc1cccc2c1cccc2
• Canonical SMILES: CCC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C13H12O2/c1-2-13(14)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
• InChIKey: FRXPDEZCWCPLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl propanoate
• IUPAC Traditional name: naphthalen-1-yl propanoate
• Synonyms: Propionic acid 1-naphthyl ester; 1-Naphthyl propionate; 丙酸-1-萘酯; 1-萘基丙酸酯

Database IDs

• CAS Number: 3121-71-9
• MDL Number: MFCD00010496
• PubChem SID: 162228256; 24897420
• PubChem CID: 76572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2705195
• LogD (pH = 7.4): 3.2705195
• Log P: 3.2705195
• Molar Refractivity: 58.2675 cm^3
• Polarizability: 24.151617 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H12O2

DETAILS

Sigma Aldrich - N0376

Substrates
Esterase substrate.