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2-Methyl-3-heptanone

CAT: 0931-T203880-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T203880-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13019-20-0
Target
Others
Related Pathways
Others
Purity
0.9878
Bioactivity
2-Methyl-3-heptanone is a ketone commonly used in flavor preparation, organic synthesis and biochemical experiments.
Smiles
O=C(CCCC)C(C)C
Molecular Formula
C8H16O
Molecular Weight
128.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Methyl-3-heptanone

2-Methyl-3-heptanone is a ketone.

CAS Number13019-20-0
PubChem CID25611
IUPAC Name2-methylheptan-3-one
Molecular FormulaC8H16O
Molecular Weight128.21
XLogP2.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity84
SMILES
CCCCC(=O)C(C)C
InChI
InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
InChIKey
XYYMFUCZDNNGFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyl-3-heptanone
CAS: 13019-20-0
CID: 25611
Formula: C8H16O
MW: 128.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.21
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass128.120115130
Monoisotopic Mass128.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity84.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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