1-phenylheptan-1-one

• ChemBase ID: 150346
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: CCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
• InChIKey: UXMQORVHJMUQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylheptan-1-one
• IUPAC Traditional name: 1-heptanone, 1-phenyl-
• Synonyms: n-Hexyl phenyl ketone; Heptanophenone; 1-Phenylheptan-1-one; 苯庚酮

Database IDs

• CAS Number: 1671-75-6
• EC Number: 216-802-0
• MDL Number: MFCD00009539
• Beilstein Number: 1865692
• PubChem SID: 162244507; 24849840
• PubChem CID: 74282

CALCULATED PROPERTIES

• Acid pKa: 17.150608
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0097036
• LogD (pH = 7.4): 4.0097036
• Log P: 4.0097036
• Molar Refractivity: 59.4917 cm^3
• Polarizability: 23.304676 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17 °C(lit.); ca 17°C
• Boiling Point: 155 °C/15 mmHg(lit.); 283°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.946; 0.946 g/mL at 25 °C(lit.)
• Refractive Index: 1.5077; n20/D 1.5077(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 98+%
• Linear Formula: C6H5CO(CH2)5CH3

DETAILS

Sigma Aldrich - 159913

Packaging
5, 25 g in glass bottle