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2,5-Hexanedione

CAT: 1299-RG-A262540-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A262540-02Size:25 mg
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CAS Number
110-13-4
Synonyms
Hexane-2,5-dione
Molecular Formula
C6H10O2
Molecular Weight
114.14
Product Name Synonym
Hexane-2,5-dione

Chemical Information

2,5-Hexanedione

2,5-Hexanedione can cause male reproductive toxicity according to an independent committee of scientific and health experts.

CAS Number110-13-4
PubChem CID8035
IUPAC Namehexane-2,5-dione
Molecular FormulaC6H10O2
Molecular Weight114.14
XLogP-0.3
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity91
SMILES
CC(=O)CCC(=O)C
InChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
InChIKey
OJVAMHKKJGICOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Hexanedione
CAS: 110-13-4
CID: 8035
Formula: C6H10O2
MW: 114.14
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.14
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass114.068079557
Monoisotopic Mass114.068079557
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity91.1
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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