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6-Methylhepta-3,5-dien-2-one

CAT: 0013-GTR19279654Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19279654Size:1 g
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Description
6-Methylhepta-3,5-dien-2-one is an unsaturated ketone compound widely used in biochemical experiments and drug synthesis research.
CAS Number
1604-28-0
Purity
99.91% (May vary between batches)
Smiles
O=C (C=CC=C (C) C) C
Molecular Formula
C8H12O
Molecular Weight
124.18
Notes
For research use only.

Chemical Information

6-Methyl-3,5-heptadien-2-one

6-Methyl-3E,5-heptadien-2-one is an enone.

CAS Number1604-28-0
PubChem CID5370101
IUPAC Name(3E)-6-methylhepta-3,5-dien-2-one
Molecular FormulaC8H12O
Molecular Weight124.18
XLogP2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count9
Formal Charge0
Complexity148
SMILES
CC(=C/C=C/C(=O)C)C
InChI
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChIKey
KSKXSFZGARKWOW-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of 6-Methyl-3,5-heptadien-2-one
CAS: 1604-28-0
CID: 5370101
Formula: C8H12O
MW: 124.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.18
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass124.088815002
Monoisotopic Mass124.088815002
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity148
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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