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204588-77-2 | 3-Butynoic acid, 2,2-dimethyl-, phenylmethyl ester
CAS No: 204588-77-2 Catalog No: AG0029L4 MDL No:MFCD03093341
Product Description
Catalog Number:
AG0029L4
Chemical Name:
3-Butynoic acid, 2,2-dimethyl-, phenylmethyl ester
CAS Number:
204588-77-2
Molecular Formula:
C13H14O2
Molecular Weight:
202.2491
MDL Number:
MFCD03093341
IUPAC Name:
benzyl 2,2-dimethylbut-3-ynoate
InChI:
InChI=1S/C13H14O2/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h1,5-9H,10H2,2-3H3
InChI Key:
IVGCYRWSEREWFF-UHFFFAOYSA-N
SMILES:
C#CC(C(=O)OCc1ccccc1)(C)C
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.099g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.253g/mol
Monoisotopic Mass:
202.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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