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2-Heptanone

CAT: 0572-TRC-H281505-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-H281505-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110-43-0
Hazard Statement
Flammable liquid and vapour; UN number: UN1110; Packing Group: III
Smiles
CCCCCC(=O)C
Molecular Formula
C7 H14 O
Molecular Weight
114.19
InChI
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Additionnal Information
IUPAC name: heptan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

2-Heptanone

Heptan-2-one is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.

CAS Number110-43-0
PubChem CID8051
IUPAC Nameheptan-2-one
Molecular FormulaC7H14O
Molecular Weight114.19
XLogP2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity66
SMILES
CCCCCC(=O)C
InChI
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey
CATSNJVOTSVZJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Heptanone
CAS: 110-43-0
CID: 8051
Formula: C7H14O
MW: 114.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.19
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass114.104465066
Monoisotopic Mass114.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity66.8
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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