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3,6-Octanedione

CAT: 0572-TRC-O237500-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-O237500-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2955-65-9
Hazard Statement
No Data Available
Smiles
CCC(=O)CCC(=O)CC
Molecular Formula
C8 H14 O2
Molecular Weight
142.2
InChI
InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3
Additionnal Information
IUPAC name: octane-3,6-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,6-Octanedione
CAS Number2955-65-9
PubChem CID165054
IUPAC Nameoctane-3,6-dione
Molecular FormulaC8H14O2
Molecular Weight142.20
XLogP0.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity111
SMILES
CCC(=O)CCC(=O)CC
InChI
InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3
InChIKey
CVZGUJMLZZTPKH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,6-Octanedione
CAS: 2955-65-9
CID: 165054
Formula: C8H14O2
MW: 142.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.20
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass142.099379685
Monoisotopic Mass142.099379685
Topological Polar Surface Area34.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity111
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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