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6652-28-4 molecular structure
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1,2-diphenyl-2-(propan-2-yloxy)ethan-1-one

ChemBase ID: 137168
Molecular Formular: C17H18O2
Molecular Mass: 254.32362
Monoisotopic Mass: 254.13067982
SMILES and InChIs

SMILES:
CC(C)OC(c1ccccc1)C(=O)c1ccccc1
Canonical SMILES:
CC(OC(C(=O)c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3
InChIKey:
MSAHTMIQULFMRG-UHFFFAOYSA-N

Cite this record

CBID:137168 http://www.chembase.cn/molecule-137168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diphenyl-2-(propan-2-yloxy)ethan-1-one
IUPAC Traditional name
2-isopropoxy-1,2-diphenylethanone
Synonyms
α-Isopropoxy-α-phenylacetophenone
Benzoin isopropyl ether
alpha-Isopropoxy-alpha-phenylacetophenone
α-异丙氧基-α-苯基苯乙酮
安息香异丙醚
CAS Number
6652-28-4
EC Number
229-677-2
MDL Number
MFCD00015025
Beilstein Number
1977110
PubChem SID
162231433
24851711
PubChem CID
110912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 110912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.113113  H Acceptors
H Donor LogD (pH = 5.5) 4.066584 
LogD (pH = 7.4) 4.066584  Log P 4.066584 
Molar Refractivity 76.4395 cm3 Polarizability 29.891726 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-79°C expand Show data source
78-80 °C(lit.) expand Show data source
Boiling Point
175-180 °C/10 mmHg(lit.) expand Show data source
180°C/10mm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Linear Formula
C6H5CH[OCH(CH3)2]COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 195766 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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