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93-55-0 molecular structure
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1-phenylpropan-1-one

ChemBase ID: 104559
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
CCC(=O)c1ccccc1
Canonical SMILES:
CCC(=O)c1ccccc1
InChI:
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
KRIOVPPHQSLHCZ-UHFFFAOYSA-N

Cite this record

CBID:104559 http://www.chembase.cn/molecule-104559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpropan-1-one
IUPAC Traditional name
propiophenone
Synonyms
Ethyl phenyl ketone
Propiophenone
ETHYL PHENYL KETONE
PROPIOPHENONE
1-Phenyl-1-propanone
乙基苯基酮
苯丙酮
CAS Number
93-55-0
EC Number
202-257-6
MDL Number
MFCD00009309
Beilstein Number
606215
Merck Index
147830
PubChem SID
24898604
24887922
162092240
24901719
PubChem CID
7148
CHEBI ID
425902
CHEMBL
193446
Chemspider ID
6881
FEMA ID
3469
Unique Ingredient Identifier
E599A8OKQH
Wikipedia Title
Propiophenone
Council of Europe Number
599
Flavis Number
7.04

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.68682  H Acceptors
H Donor LogD (pH = 5.5) 2.231429 
LogD (pH = 7.4) 2.231429  Log P 2.231429 
Molar Refractivity 41.0877 cm3 Polarizability 15.918871 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
colorless liquid expand Show data source
Melting Point
17-18°C expand Show data source
17-19 °C(lit.) expand Show data source
18.6 °C expand Show data source
Boiling Point
217-218°C expand Show data source
218 °C expand Show data source
218 °C(lit.) expand Show data source
Flash Point
190.4 °F expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
Density
1.008 expand Show data source
1.0087 g/mL, liquid expand Show data source
1.009 g/mL at 25 °C(lit.) expand Show data source
1.01 g/ml expand Show data source
Refractive Index
1.5260 expand Show data source
n20/D 1.526(lit.) expand Show data source
n20/D 1.527 expand Show data source
Vapor Pressure
1 mm Hg at 50.0 °C expand Show data source
1 mmHg ( 50 °C) expand Show data source
Organoleptic
cherry expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UG7175000 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
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German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5COC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156409 external link
Light yellow
1 ml = approx. 1.01 g
MP Biomedicals - 05208876 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W346918 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - P51605 external link
Packaging
2, 100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Propiophenone and its derivatives are readily rearranged to methyl esters of ɑ-methyl arylacetic acids by reaction with I2, ICl or ICl3 in trimethyl orthoformate: J. Org. Chem., 53, 4859 (1988).
  • • Undergoes a Mannich reaction with hexamethylenetetramine in acetic anhydride. The resulting ɑ-methylene derivative can be cyclized to an indanone in high yield: Synth. Commun., 26, 1775 (1996):
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PATENTS

PATENTS

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INTERNET

INTERNET

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