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157544-91-7 | Hexen-1-ol, 1-benzoate, (?Z)-
CAS No: 157544-91-7 Catalog No: AG001PIH MDL No:
Product Description
Catalog Number:
AG001PIH
Chemical Name:
Hexen-1-ol, 1-benzoate, (?Z)-
CAS Number:
157544-91-7
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
benzoic acid;hex-1-en-1-ol
InChI:
InChI=1S/C7H6O2.C6H12O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6-7/h1-5H,(H,8,9);5-7H,2-4H2,1H3
InChI Key:
CSBLCZLEMPZLPQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.CCCC/C=C\O
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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