5-phenyloxolan-2-one

• ChemBase ID: 149038
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1ccc(cc1)C1CCC(=O)O1
• Canonical SMILES: O=C1CCC(O1)c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: AEUULUMEYIPECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyloxolan-2-one
• IUPAC Traditional name: 5-phenyloxolan-2-one
• Synonyms: γ-Phenyl-γ-butyrolactone; 4,5-Dihydro-5-phenyl-2(3H)-furanone; gamma-Phenyl-gamma-butyrolactone; γ-L-苯基-γ-丁内酮; γ-苯基-γ-丁内酯

Database IDs

• CAS Number: 1008-76-0
• EC Number: 213-761-0
• MDL Number: MFCD00005398
• Beilstein Number: 125169
• PubChem SID: 24850579; 162243207
• PubChem CID: 13884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9337915
• LogD (pH = 7.4): 1.9337915
• Log P: 1.9337915
• Molar Refractivity: 44.5909 cm^3
• Polarizability: 17.722353 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C; 36-37 °C(lit.)
• Boiling Point: 305°C; 306 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.155; 1.155 g/mL at 25 °C(lit.)

Safety Information

• RTECS: LU3690000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 176451

Packaging
5 g in glass bottle