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114866-93-2 | Heptanedione
CAS No: 114866-93-2 Catalog No: AG000FD3 MDL No:
Product Description
Catalog Number:
AG000FD3
Chemical Name:
Heptanedione
CAS Number:
114866-93-2
Molecular Formula:
C7H12O2
Molecular Weight:
128.1690
IUPAC Name:
heptane-2,3-dione
InChI:
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
InChI Key:
FJPGAMCQJNLTJC-UHFFFAOYSA-N
SMILES:
CCCCC(=O)C(=O)C
EC Number:
202-472-5
UNII:
DK55DDE86P
NSC Number:
31668
FEMA Number:
2543
Properties
Complexity:
116
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.084g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
128.171g/mol
Monoisotopic Mass:
128.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Diacetyl levels and volatile profiles of commercial starter distillates and selected dairy foods. | Journal of dairy science 20120301 |
| Sensory characteristics of spoilage and volatile compounds associated with bacteria isolated from cooked and peeled tropical shrimps using SPME-GC-MS analysis. | International journal of food microbiology 20110630 |
| Identification and measurement of diacetyl substitutes in dry bakery mix production. | Journal of occupational and environmental hygiene 20110201 |
| Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. | Journal of medicinal chemistry 20050421 |
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