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2000-89-7 | Benzoic acid, 2,4,6-trimethyl-, 2-methyl-2-propen-1-yl ester
CAS No: 2000-89-7 Catalog No: AG002CI3 MDL No:
Product Description
Catalog Number:
AG002CI3
Chemical Name:
Benzoic acid, 2,4,6-trimethyl-, 2-methyl-2-propen-1-yl ester
CAS Number:
2000-89-7
Molecular Formula:
C14H18O2
Molecular Weight:
218.2915
IUPAC Name:
2-methylprop-2-enyl 2,4,6-trimethylbenzoate
InChI:
InChI=1S/C14H18O2/c1-9(2)8-16-14(15)13-11(4)6-10(3)7-12(13)5/h6-7H,1,8H2,2-5H3
InChI Key:
OYWITHIPYOBNRA-UHFFFAOYSA-N
SMILES:
CC(=C)COC(=O)c1c(C)cc(cc1C)C
NSC Number:
18936
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.131g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.296g/mol
Monoisotopic Mass:
218.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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