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2,4-Dimethyl-3-heptanone

CAT: 0572-TRC-D461868-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D461868-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18641-71-9
Hazard Statement
Flammable liquid and vapour; UN number: UN1224; Packing Group: III
Smiles
CCCC(C)C(=O)C(C)C
Molecular Formula
C9 H18 O
Molecular Weight
142.239
InChI
InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
Additionnal Information
IUPAC name: 2,4-dimethylheptan-3-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,4-Dimethyl-3-heptanone
CAS Number18641-71-9
PubChem CID29178
IUPAC Name2,4-dimethylheptan-3-one
Molecular FormulaC9H18O
Molecular Weight142.24
XLogP2.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity105
SMILES
CCCC(C)C(=O)C(C)C
InChI
InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
MMEXTUAHJZOQKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dimethyl-3-heptanone
CAS: 18641-71-9
CID: 29178
Formula: C9H18O
MW: 142.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.24
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass142.135765193
Monoisotopic Mass142.135765193
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity105
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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