4-(3-oxobutyl)phenyl acetate

• ChemBase ID: 90394
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(CCc1ccc(cc1)OC(=O)C)C
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
• InChIKey: UMIKWXDGXDJQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxobutyl)phenyl acetate
• IUPAC Traditional name: 4-(3-oxobutyl)phenyl acetate
• Synonyms: 4-(3-Oxobutyl)phenyl acetate; 4-(4-Acetoxyphenyl)-2-butanone; Cue-lure; Q-lure; Cuelure; 4-(4-Acetoxyphenyl)-2-butanone; 4-(3-Oxobutyl)phenyl acetate; 4-(3-oxobutyl)phenyl acetate; 4-(4-乙酰氧基苯基)-2-丁酮; 4-(3-氧代丁基)乙酸苯酯

Database IDs

• CAS Number: 3572-06-3
• EC Number: 222-682-0
• MDL Number: MFCD00008704
• Beilstein Number: 1961620
• PubChem SID: 162077207; 24858454
• PubChem CID: 19137

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9924493
• LogD (pH = 7.4): 1.9924493
• Log P: 1.9924493
• Molar Refractivity: 56.6501 cm^3
• Polarizability: 22.191763 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124 °C/0.2 mmHg(lit.); 123-124°C/0.2mm
• Flash Point: >110°C; 113 °C; 235.4 °F
• Density: 1.099 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: EL8950000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: CH3CO2C6H4CH2CH2COCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 305782

Packaging
25 g in glass bottle

Sigma Aldrich - 35376

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH