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131236-69-6 | Benzoic acid, 3-hydroxy-2,6-dimethyl-, methyl ester
CAS No: 131236-69-6 Catalog No: AG000VSC MDL No:
Product Description
Catalog Number:
AG000VSC
Chemical Name:
Benzoic acid, 3-hydroxy-2,6-dimethyl-, methyl ester
CAS Number:
131236-69-6
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
IUPAC Name:
methyl 3-hydroxy-2,6-dimethylbenzoate
InChI:
InChI=1S/C10H12O3/c1-6-4-5-8(11)7(2)9(6)10(12)13-3/h4-5,11H,1-3H3
InChI Key:
KYPGXFQOCRNTQT-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)ccc(c1C)O
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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