Home > Compound List > Compound details
1009-14-9 molecular structure
click picture or here to close

1-phenylpentan-1-one

ChemBase ID: 78444
Molecular Formular: C11H14O
Molecular Mass: 162.22826
Monoisotopic Mass: 162.10446507
SMILES and InChIs

SMILES:
O=C(c1ccccc1)CCCC
Canonical SMILES:
CCCCC(=O)c1ccccc1
InChI:
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKey:
XKGLSKVNOSHTAD-UHFFFAOYSA-N

Cite this record

CBID:78444 http://www.chembase.cn/molecule-78444.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpentan-1-one
IUPAC Traditional name
valerophenone
Synonyms
1-Phenyl-1-pentanone
NSC 58959
Pentanophenone
Phenyl Butyl Ketone
n-Butyl Phenyl Ketone
n-Valerophenone
Valerophenone
1-phenylpentan-1-one
1-Phenylpentan-1-one
Valerophenone 99%
Butyl phenyl ketone
VALEROPHENONE
Valerophenone
n-Butyl phenyl ketone
戊苯酮
丁基苯酮
苯戊酮
CAS Number
1009-14-9
EC Number
213-767-3
215-041-1
MDL Number
MFCD00009480
Beilstein Number
1907717
PubChem SID
24900762
162043211
PubChem CID
66093
CHEBI ID
36812
CHEMBL
372105
Chemspider ID
59482
Wikipedia Title
Valerophenone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.1205666  Molar Refractivity 50.2897 cm3
Polarizability 19.611553 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 17.188925  H Acceptors
H Donor LogD (pH = 5.5) 3.1205666 
LogD (pH = 7.4) 3.1205666 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colorless Oil expand Show data source
Melting Point
-9.4 °C expand Show data source
-9°C expand Show data source
Boiling Point
105-107°C expand Show data source
105-107°C/5mm expand Show data source
105–107 °C at 5 mmHg expand Show data source
244-245 °C(lit.) expand Show data source
244-245°C expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
102.7°C expand Show data source
102°C(215°F) expand Show data source
215.6 °F expand Show data source
216 °F expand Show data source
Density
0.975 g/mL at 20 °C(lit.) expand Show data source
0.978 expand Show data source
0.988 expand Show data source
0.988 g/cm3 expand Show data source
0.988 g/ml expand Show data source
Refractive Index
1.5143 expand Show data source
n20/D 1.5143(lit.) expand Show data source
n20/D 1.515 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
NFPA704
NFPA 704 diagram
1
2
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5CO(CH2)3CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05219786 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02158267 external link
1 ml = approx. 0.99 g
Sigma Aldrich - V659 external link
Packaging
10, 25, 100 g in glass bottle
Toronto Research Chemicals - V091450 external link
Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lewis, F.D.: Mol. Photochem., 4, 49 (1972)
  • • Turro, N.J. et al.: Photochem. Photobiol., 26, 413 (1972)
  • • Imamura,Y. et al.: J. Enzyme Inhib. Med. Chem., 22, 105 (1972)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle