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13730-55-7 | Benzoic acid, 2,5-dimethyl-, methyl ester
CAS No: 13730-55-7 Catalog No: AG00132R MDL No:
Product Description
Catalog Number:
AG00132R
Chemical Name:
Benzoic acid, 2,5-dimethyl-, methyl ester
CAS Number:
13730-55-7
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
IUPAC Name:
methyl 2,5-dimethylbenzoate
InChI:
InChI=1S/C10H12O2/c1-7-4-5-8(2)9(6-7)10(11)12-3/h4-6H,1-3H3
InChI Key:
YILVOENZHZWHHK-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)ccc1C
NSC Number:
118435
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.204g/mol
Monoisotopic Mass:
164.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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