Heptane-2,5-dione

CAT: 0127-OR1060172-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1060172-01Size:100 mg

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CAS Number

1703-51-1

MDL Number

MFCD07437947

Purity

98%

Smiles

CC(CCC(CC)=O)=O

Chemical Information

2,5-Heptanedione

Heptan-2,5-dione is a ketone.

CAS Number	1703-51-1
PubChem CID	15559
IUPAC Name	heptane-2,5-dione
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	0
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	116

SMILES

CCC(=O)CCC(=O)C

InChI

InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3

InChIKey

HGRGPAAXHOTBAM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1703-51-1

CID: 15559

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR96863-01	Heptane-3,5-dione
OR1047093-01	Heptane-2,4-dione
OR81441-01	5- (Phenylmethyl) -5-azaspiro[2.4]heptane-4,7-dione
OR1034192	Spiro[3.3]heptane-2,6-dione
OR1050050-01	1,1'- (Heptane-1,7-diyl) bis (1H-pyrrole-2,5-dione)
OR312256	5-Azaspiro[2.4]heptane
OR1068120-01	Azepane-2,5-dione
OR30359-01	Piperazine-2,5-dione
OR305436-01	Piperidine-2,5-dione
OR75223-01	Oxazolidine-2,5-dione

Catalog	Name
RFD22673-01	4-Azaspiro[2.4]heptane-5,7-dione
JBA29944-01	5-Oxaspiro[2.4]heptane-4,6-dione
TQC66696-01	5-Azaspiro[2.4]heptane-4,7-dione
GTR19267377-01	5-Benzyl-5-azaspiro[2.4]heptane-4,7-dione
ZDA42034-01	4,6-Diazaspiro[2.4]heptane-5,7-dione
sc-301651	Rac- (1R, 4R) -Bicyclo (2.2.1) Heptane-2,5-dione
VAA06123-01	Spiro[3.3]heptane-2,6-dione
VSC04294-01	4-Oxa-6-azaspiro[2.4]heptane-5,7-dione
RG-E140614-01	7-oxabicyclo[2.2.1]heptane-2,3-dione
XLD08682-01	4λ6-Thia-5-azaspiro[2.4]heptane-4,4-dione