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α-Cetone

CAT: 0931-TYD-00332-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0931-TYD-00332-01Size:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127-51-5
Bioactivity
α-Cetone is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
Smiles
CC1=CCCC(C)(C)C1C=C(C)C(=O)C
Molecular Formula
C14H22O
Molecular Weight
206.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a sesquiterpenoid.

CAS Number127-51-5
PubChem CID5372174
IUPAC Name(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Molecular FormulaC14H22O
Molecular Weight206.32
XLogP3.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity318
SMILES
CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C
InChI
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
InChIKey
JRJBVWJSTHECJK-PKNBQFBNSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CAS: 127-51-5
CID: 5372174
Formula: C14H22O
MW: 206.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.32
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass206.167065321
Monoisotopic Mass206.167065321
Topological Polar Surface Area17.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity318
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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