Cas no 55007-45-9 (4-Heptanone, 3-bromo-3,5,5-trimethyl-)
55007-45-9 structure
Product Name:4-Heptanone, 3-bromo-3,5,5-trimethyl-
CAS No:55007-45-9
MF:C10H19BrO
MW:235.161262750626
CID:353068
PubChem ID:71364355
Update Time:2025-04-19
4-Heptanone, 3-bromo-3,5,5-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 4-Heptanone, 3-bromo-3,5,5-trimethyl-
- 3-bromo-3,5,5-trimethylheptan-4-one
- DTXSID10787830
- 55007-45-9
-
- Inchi： 1S/C10H19BrO/c1-6-9(3,4)8(12)10(5,11)7-2/h6-7H2,1-5H3
- InChI Key： ZHHJHKAEKDJBKC-UHFFFAOYSA-N
- SMILES： BrC(C)(CC)C(C(C)(C)CC)=O
Computed Properties
- Exact Mass: 234.06197
- Monoisotopic Mass: 234.06193g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 175
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
4-Heptanone, 3-bromo-3,5,5-trimethyl- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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