5-(naphthalen-2-yl)oxolan-2-one

• ChemBase ID: 147560
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc2cc(ccc2c1)C1CCC(=O)O1
• Canonical SMILES: O=C1CCC(O1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12O2/c15-14-8-7-13(16-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2
• InChIKey: RTHDLBGPIRDCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)oxolan-2-one
• IUPAC Traditional name: 5-(naphthalen-2-yl)oxolan-2-one
• Synonyms: γ-(2-Naphthyl)-γ-butyrolactone; γ-(2-萘基)-γ-丁内酯

Database IDs

• CAS Number: 180037-65-4
• MDL Number: MFCD00192337
• PubChem SID: 162241748; 24864880
• PubChem CID: 252693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9232683
• LogD (pH = 7.4): 2.9232683
• Log P: 2.9232683
• Molar Refractivity: 61.0411 cm^3
• Polarizability: 25.267479 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%
• Empirical Formula (Hill Notation): C14H12O2

DETAILS

Sigma Aldrich - 401773

Packaging
5 g in glass bottle