Home Other Building Blocks 100847-96-9
100847-96-9,MFCD01320048
Catalog No.:AA0002Y0
100847-96-9 | 6-(4-Methylphenyl)-6-oxohexanoic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
91.0%
3 weeks  
$230.00   $161.00
- +
500mg
91.0%
3 weeks  
$376.00   $263.00
- +
1g
91.0%
3 weeks  
$516.00   $361.00
- +
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Technical Information
Catalog Number:
AA0002Y0
Chemical Name:
6-(4-Methylphenyl)-6-oxohexanoic acid
CAS Number:
100847-96-9
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
MDL Number:
MFCD01320048
IUPAC Name:
6-(4-methylphenyl)-6-oxohexanoic acid
InChI:
InChI=1S/C13H16O3/c1-10-6-8-11(9-7-10)12(14)4-2-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChI Key:
YCOBHSWQEIQSDB-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCCCC(=O)O
Properties
Computed Properties
 
Complexity:
240  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

Synonyms
 
6-(4-METHYLPHENYL)-6-OXOHEXANOIC ACID 
100847-96-9 
NE49869 
Benzenehexanoic acid, 4-methyl-epsilon-oxo- 
SCHEMBL5849125 
CTK3J9298 
DTXSID70544704 
YCOBHSWQEIQSDB-UHFFFAOYSA-N 
5-(4-methylbenzoyl)pentanoic acid 
ZINC2378647 
MFCD01320048 
AKOS009479908 
Literature
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