(3E)-4-(2H5)phenyl(2H5)but-3-en-2-one

• ChemBase ID: 137646
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: c1ccc(cc1)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
• InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(^2H₅)phenyl(^2H₅)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(^2H₅)phenyl(^2H₅)but-3-en-2-one
• Synonyms: benzalacetone-d10; benzylideneacetone-d10; trans-4-Phenyl-3-buten-2-one-d10; 亚苄基丙酮-d10; 苄叉丙酮-d10; 反式-4-苯基-3-丁烯-2-酮-d10

Database IDs

• CAS Number: 307496-22-6
• MDL Number: MFCD02093713
• PubChem SID: 24873982; 162231908
• PubChem CID: 16213774

CALCULATED PROPERTIES

• Acid pKa: 19.682928
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4657118
• LogD (pH = 7.4): 2.4657118
• Log P: 2.4657118
• Molar Refractivity: 46.611 cm^3
• Polarizability: 17.653902 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42 °C(lit.)
• Boiling Point: 260-262 °C(lit.)
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-36/37/38-42/43
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H317-H319-H334-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 97 atom % D
• Linear Formula: C6D5CD=CDCOCD3

DETAILS

Sigma Aldrich - 517887

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.