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Hept-3-en-2-one

CAT: 0931-TN9744-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9744-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1119-44-4
Target
Others
Related Pathways
Others
Bioactivity
Hept-3-en-2-one is an unsaturated ketone containing a double bond, widely used in biochemical experiments and drug synthesis research.
Smiles
O=C(C=CCCC)C
Molecular Formula
C7H12O
Molecular Weight
112.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Hepten-2-one

3-Hepten-2-one is an enone.

CAS Number1119-44-4
PubChem CID5364578
IUPAC Name(E)-hept-3-en-2-one
Molecular FormulaC7H12O
Molecular Weight112.17
XLogP1.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity92
SMILES
CCC/C=C/C(=O)C
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey
JHHZQADGLDKIPM-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 3-Hepten-2-one
CAS: 1119-44-4
CID: 5364578
Formula: C7H12O
MW: 112.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.17
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass112.088815002
Monoisotopic Mass112.088815002
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity92.6
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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Alternative Products

CatalogName
GTR19254644-01Hept-3-en-2-one
OR245271- (2-naphthyl) hept-1-en-3-one
OR1012391-01Bicyclo[3.2.0]Hept-2-En-6-One
OR1025105-013-Ethylbicyclo[3.2.0]Hept-3-En-6-One
OR22930-012-Azabicyclo[2.2.1]hept-5-en-3-one
abx183087-012-Azabicyclo[2,2,1]hept-5-en-3-one
RG-C081593-017-Chlorobicyclo[3.2.0]Hept-2-En-6-One
sc-255027(±) -cis-Bicyclo[3.2.0]hept-2-en-6-one
TRC-A795205-25G(1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one
sc-208259Rac 2-Azabicyclo[2.2.1]hept-5-en-3-one

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