CAS 13706-89-3 | 3,4-Heptanedione | CAS Number 13706-89-3

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13706-89-3 | 3,4-Heptanedione

CAS No: 13706-89-3 Catalog No: AG0012SI MDL No:

Product Description

Catalog Number:

AG0012SI

Chemical Name:

3,4-Heptanedione

CAS Number:

13706-89-3

Molecular Formula:

C7H12O2

Molecular Weight:

128.1690

IUPAC Name:

heptane-3,4-dione

InChI:

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

InChI Key:

LBCCPKFTHIBIKU-UHFFFAOYSA-N

SMILES:

CCCC(=O)C(=O)CC

EC Number:

237-242-3

UNII:

4K84DB0XPA

Properties

Complexity:

116

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

128.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

128.171g/mol

Monoisotopic Mass:

128.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
Energy barriers for the addition of H, CH3, and C2H5 to CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, C2H5, n-C3H7]: implications for the gas-phase chemistry of enols.	The journal of physical chemistry. A 20090709