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(E) - (Hexen-1-yl) boronic acid

CAT: 0127-OR10494Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR10494Size:250 mg
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CAS Number
42599-18-8
MDL Number
MFCD01074553
Purity
97%
Smiles
CCCC\C=C\B(O)O
Storage Conditions
Store at -20°C

Chemical Information

B-(1E)-1-Hexenylboronic acid

See also: (E)-(Hexen-1-yl)boronic acid (annotation moved to).

CAS Number42599-18-8
PubChem CID5326225
IUPAC Name[(E)-hex-1-enyl]boronic acid
Molecular FormulaC6H13BO2
Molecular Weight127.98
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity81
SMILES
B(/C=C/CCCC)(O)O
InChI
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+
InChIKey
GWFKSQSXNUNYAC-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of B-(1E)-1-Hexenylboronic acid
CAS: 42599-18-8
CID: 5326225
Formula: C6H13BO2
MW: 127.98
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight127.98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass128.1008598
Monoisotopic Mass128.1008598
Topological Polar Surface Area40.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity81.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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