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5-Methyl-3-heptanone

CAT: 0804-HY-N8858-01Size: 25 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-N8858-01Size:25 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
5-Methyl-3-heptanone is an intermediate for drug synthesis[1].
CAS Number
541-85-5
UNSPSC
12352211
Hazard Statement
H226-H319-H335
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
CCC(CC(C)CC)=O
Molecular Formula
C8H16O
Molecular Weight
128.21
Precautions
P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P304+P340-P370+P378-P405-P501
References & Citations
[1]Al-Auda Z, et al. Conversion of 5-Methyl-3-Heptanone to C8 Alkenes and Alkane over Bifunctional Catalysts. Catalysts, 2019, 9 (10) : 845.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

5-Methyl-3-heptanone

5-Methylheptan-3-one is a ketone.

CAS Number541-85-5
PubChem CID7822
IUPAC Name5-methylheptan-3-one
Molecular FormulaC8H16O
Molecular Weight128.21
XLogP2.2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity86
SMILES
CCC(C)CC(=O)CC
InChI
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey
PSBKJPTZCVYXSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methyl-3-heptanone
CAS: 541-85-5
CID: 7822
Formula: C8H16O
MW: 128.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.21
XLogP32.2
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
Complexity86.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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