2-phenylbutanoyl 2-phenylbutanoate

• ChemBase ID: 152559
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: CCC(c1ccccc1)C(=O)OC(=O)C(CC)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)C(=O)OC(=O)C(c1ccccc1)CC
• InChI: InChI=1S/C20H22O3/c1-3-17(15-11-7-5-8-12-15)19(21)23-20(22)18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
• InChIKey: NMVCQWBTTHDUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanoyl 2-phenylbutanoate
• IUPAC Traditional name: 2-phenylbutanoyl 2-phenylbutanoate
• Synonyms: 2-Phenylbutyric acid anhydride; 2-苯基丁酸酐

Database IDs

• CAS Number: 1519-21-7
• EC Number: 216-180-0
• MDL Number: MFCD00040493
• Beilstein Number: 2062222
• PubChem SID: 162246704; 24887280
• PubChem CID: 102641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.33127
• LogD (pH = 7.4): 5.33127
• Log P: 5.33127
• Molar Refractivity: 89.8768 cm^3
• Polarizability: 35.496185 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 132 °C/0.1 mmHg(lit.)
• Density: 1.072 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.531

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥98.0% (NT)
• Grade: purum
• Linear Formula: [CH3CH2CH(C6H5)CO]2O