3-Methyl-4-heptanone

CAT: 0926-QAA72615Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-QAA72615Size:2.5 g

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CAS Number

15726-15-5

MDL Number

MFCD00048721

Smiles

CCCC (=O) C (C) CC

Molecular Formula

C8H16O

Molecular Weight

128.22 g/mol

Controlled

Chemical Information

3-Methylheptan-4-one

3-Methylheptan-4-one is a ketone.

CAS Number	15726-15-5
PubChem CID	27470
IUPAC Name	3-methylheptan-4-one
Molecular Formula	C8H16O
Molecular Weight	128.21
XLogP	2.2
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	86

SMILES

CCCC(=O)C(C)CC

InChI

InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3

InChIKey

NHIMSNHOEAVUKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15726-15-5

CID: 27470

Formula: C8H16O

MW: 128.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.21
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	128.120115130
Monoisotopic Mass	128.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	86.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HEA24526-01	1- (Dimethylamino) -6-methyl-3-heptanone
BAA83873	3-Methyl-4-heptanol
HKB98076-01	Methyl 3-methyl-4-sulfamoylbenzoate
RAA50706-01	Methyl 3-methyl-4-nitrobutanoate
QCA03834-01	Methyl 3-methyl-4-oxobutanoate
FM37971-01	Methyl 3-methyl-4-nitrobenzoate
FM36861-01	Methyl 4-methyl-3-nitrobenzoate
FM57580-01	Methyl 4-methyl-3-oxopentanoate
ZAA58856	2-Heptanone-1,1,1,3,3-d5
FEA95504-01	5-Hydroxy-1- (4-hydroxyphenyl) -7-phenyl-3-heptanone (ao 2210)