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1009-61-6 molecular structure
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1-(4-acetylphenyl)ethan-1-one

ChemBase ID: 90380
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(=O)C)C
Canonical SMILES:
CC(=O)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
InChIKey:
SKBBQSLSGRSQAJ-UHFFFAOYSA-N

Cite this record

CBID:90380 http://www.chembase.cn/molecule-90380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-acetylphenyl)ethan-1-one
IUPAC Traditional name
P-acetylacetophenone
Synonyms
1-(4-Acetylphenyl)ethan-1-one
4'-Acetylacetophenone
p-ACETYL ACETOPHENONE
1,1'-(1,4-Phenylene)diethanone
1,4-Diacetylbenzene
1,4-二乙酰苯
CAS Number
1009-61-6
EC Number
213-769-4
MDL Number
MFCD00008750
Beilstein Number
1907515
PubChem SID
162077193
24894198
PubChem CID
13888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.537269  H Acceptors
H Donor LogD (pH = 5.5) 1.0885409 
LogD (pH = 7.4) 1.0885408  Log P 1.0885409 
Molar Refractivity 46.8636 cm3 Polarizability 17.794384 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-113 °C(lit.) expand Show data source
112°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H4(COCH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203884 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D8208 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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