2,5-Dimethyl-3-Hexanone

CAT: 0127-OR1010109-03Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1010109-03Size:25 g

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CAS Number

1888-57-9

MDL Number

MFCD00048317

Purity

96%

Smiles

CC(C)CC(=O)C(C)C

Chemical Information

3-hexanone, 2,5-dimethyl-(8ci)

CAS Number	1888-57-9
PubChem CID	15901
IUPAC Name	2,5-dimethylhexan-3-one
Molecular Formula	C8H16O
Molecular Weight	128.21
XLogP	2.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	92

SMILES

CC(C)CC(=O)C(C)C

InChI

InChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3

InChIKey

TUIWMHDSXJWXOH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1888-57-9

CID: 15901

Formula: C8H16O

MW: 128.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.21
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	128.120115130
Monoisotopic Mass	128.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	92.7
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
D41090	2,5-Dimethyl-3-hexanone
sc-275206	2,2-Dimethyl-3-hexanone
TAA64170-01	2,4-Dimethyl-3-hexanone
D41080-01	2 4-Dimethyl-3-Hexanone 97%
TRC-M311905-50ML	5-Methyl-2-hexanone
FD161472-01	3- (Dimethylaminomethyl) -5-methyl-2-hexanone
TRC-M322950-1G	5-Methyl-3-methylene-2-hexanone
sc-361830	2-Hexanone, 5-hydroxy
sc-487729	3-Methyl-2-hexanone
sc-483545	3-Hydroxy-2-hexanone