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579-07-7 molecular structure
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1-phenylpropane-1,2-dione

ChemBase ID: 104503
Molecular Formular: C9H8O2
Molecular Mass: 148.15862
Monoisotopic Mass: 148.0524295
SMILES and InChIs

SMILES:
CC(=O)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)C(=O)C
InChI:
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:
BVQVLAIMHVDZEL-UHFFFAOYSA-N

Cite this record

CBID:104503 http://www.chembase.cn/molecule-104503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpropane-1,2-dione
IUPAC Traditional name
1,2-propanedione, 1-phenyl-
acetyl benzoyl
Synonyms
1-phenylpropane-1,2-dione
1-PHENYL-1,2-PROPANEDIONE
Acetyl benzoyl
1-Phenyl-1,2-propanedione
乙酰苯甲酰
1-苯基-1,2-丙二酮
CAS Number
579-07-7
EC Number
209-435-2
MDL Number
MFCD00008755
PubChem SID
24853362
162091647
24901567
PubChem CID
11363
FEMA ID
3226
Council of Europe Number
2275
Flavis Number
7.079

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.922255  H Acceptors
H Donor LogD (pH = 5.5) 1.820113 
LogD (pH = 7.4) 1.820113  Log P 1.820113 
Molar Refractivity 41.8068 cm3 Polarizability 15.970294 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
103-105 °C/14 mmHg(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
1.01 g/ml expand Show data source
1.101 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.532(lit.) expand Show data source
Hydrophobicity(logP)
1.071 expand Show data source
Organoleptic
butter; medicinal; pepper; vegetable; green expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Allergens
no known allergens expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
1% methyl benzoate expand Show data source
Linear Formula
C6H5COCOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156190 external link
(Acetyl benzoyl)
1 ml = approx. 1.01 g
Sigma Aldrich - 223034 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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