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645-13-6 molecular structure
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1-[4-(propan-2-yl)phenyl]ethan-1-one

ChemBase ID: 85660
Molecular Formular: C11H14O
Molecular Mass: 162.22826
Monoisotopic Mass: 162.10446507
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(C)C)C
Canonical SMILES:
CC(c1ccc(cc1)C(=O)C)C
InChI:
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChIKey:
PDLCCNYKIIUWHA-UHFFFAOYSA-N

Cite this record

CBID:85660 http://www.chembase.cn/molecule-85660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(propan-2-yl)phenyl]ethan-1-one
IUPAC Traditional name
P-isopropylacetophenone
Synonyms
4'-Isopropylacetophenone
4'-Isopropylacetophenone
4-异丙基苯乙酮
CAS Number
645-13-6
EC Number
211-433-1
MDL Number
MFCD00048297
Beilstein Number
2205694
PubChem SID
162072776
PubChem CID
12578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.216015  H Acceptors
H Donor LogD (pH = 5.5) 2.7759025 
LogD (pH = 7.4) 2.7759025  Log P 2.7759025 
Molar Refractivity 50.6516 cm3 Polarizability 19.529812 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)
Boiling Point
119-120°C/10mm expand Show data source
238°C expand Show data source
Density
0.97 expand Show data source
0.970 expand Show data source
Refractive Index
1.5230 expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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