200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 76322-80-0
76322-80-0 | Benzoic acid, 4-(3-oxo-1-butenyl)-, methyl ester
CAS No: 76322-80-0 Catalog No: AG0056EC MDL No:
Product Description
Catalog Number:
AG0056EC
Chemical Name:
Benzoic acid, 4-(3-oxo-1-butenyl)-, methyl ester
CAS Number:
76322-80-0
Molecular Formula:
C12H12O3
Molecular Weight:
204.2219
IUPAC Name:
methyl 4-(3-oxobut-1-enyl)benzoate
InChI:
InChI=1S/C12H12O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h3-8H,1-2H3
InChI Key:
MVYJNSMNYFBTES-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C=CC(=O)C
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.225g/mol
Monoisotopic Mass:
204.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.