Home Other Building Blocks 100058-55-7
100058-55-7,MFCD19598685
Catalog No.:AA0000PA
100058-55-7 | Benzoic acid, 2-(2-methylpropyl)-
Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95.0%
1 week  
$321.00
- +
250mg
95.0%
1 week  
$446.00
- +
500mg
95.0%
1 week  
$686.00
- +
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0000PA
Chemical Name:
Benzoic acid, 2-(2-methylpropyl)-
CAS Number:
100058-55-7
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD19598685
IUPAC Name:
2-(2-methylpropyl)benzoic acid
InChI:
InChI=1S/C11H14O2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChI Key:
PSHADDQTSCEAHY-UHFFFAOYSA-N
SMILES:
CC(Cc1ccccc1C(=O)O)C
Properties
Computed Properties
 
Complexity:
175  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

Synonyms
 
100058-55-7 
2-(2-methylpropyl)benzoic acid 
DTXSID80557643 
PSHADDQTSCEAHY-UHFFFAOYSA-N 
ZINC34252972 
AKOS013201179 
MCULE-4167889243 
NE38366 
TX-016038 
Z1837073462 
Benzoic acid, 2-(2-methylpropyl)- 
isobutylbenzoic acid 
2-isobutylbenzoic acid 
2-isobutyl-benzoic acid 
isobutyl benzoic acid 
ACMC-20dus2 
SCHEMBL157592 
CTK0G9114 
Literature
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