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88927-00-8 | 2-Buten-1-ol, benzoate, (E)-
CAS No: 88927-00-8 Catalog No: AG004885 MDL No:
Product Description
Catalog Number:
AG004885
Chemical Name:
2-Buten-1-ol, benzoate, (E)-
CAS Number:
88927-00-8
Molecular Formula:
C11H14O3
Molecular Weight:
194.2271
IUPAC Name:
benzoic acid;but-2-en-1-ol
InChI:
InChI=1S/C7H6O2.C4H8O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,(H,8,9);2-3,5H,4H2,1H3
InChI Key:
DZCAPAQHPRIRFK-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.OC/C=C/C
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.094g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
194.23g/mol
Monoisotopic Mass:
194.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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