(3E)-4-phenyl(1,1,1,3-2H4)but-3-en-2-one

• ChemBase ID: 137547
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(=Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C=Cc1ccccc1
• 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-phenyl(1,1,1,3-^2H₄)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-phenyl(1,1,1,3-^2H₄)but-3-en-2-one
• Synonyms: benzalacetone-d4; benzylideneacetone-d4; trans-4-Phenyl-3-buten-2-one-1,1,1,3-d4; 亚苄基丙酮-d4; 苄叉丙酮-d4; 反式-4-苯基-3-丁烯-2-酮-1,1,1,3-d4

Database IDs

• CAS Number: 130208-38-7
• MDL Number: MFCD02093714
• PubChem SID: 162231809; 24873983
• PubChem CID: 16213775

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: 17.629183 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.)
• Flash Point: 149 °F; 65 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-36/37/38-42/43
• Safety Statements: 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: C6H5CH=CDCOCD3

DETAILS

Sigma Aldrich - 517895

Packaging
1 g 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.