1-phenyldodecan-1-one

• ChemBase ID: 150583
• Molecular Formular: C18H28O
• Molecular Mass: 260.41432
• Monoisotopic Mass: 260.21401552
• SMILES: CCCCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
• InChIKey: DJNJZIFFCJTUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyldodecan-1-one
• IUPAC Traditional name: 1-dodecanone, 1-phenyl-
• Synonyms: 1-Phenyl-1-dodecanone; Dodecanophenone; Phenyl n-undecyl ketone; 苯基月桂基酮; 月桂基苯甲酮

Database IDs

• CAS Number: 1674-38-0
• EC Number: 216-818-8
• MDL Number: MFCD00008967
• Beilstein Number: 2050785
• PubChem SID: 162244744; 24855232
• PubChem CID: 74292

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2325473
• LogD (pH = 7.4): 6.2325473
• Log P: 6.2325473
• Molar Refractivity: 82.4967 cm^3
• Polarizability: 32.538418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 45-47 °C(lit.)
• Boiling Point: 201-202°C/9mm; 214-215 °C/16 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CO(CH2)10CH3

DETAILS

Sigma Aldrich - 252719

Packaging
25 g in glass bottle