5-Methyl-3-methylenehexan-2-one

CAT: 0127-OR96402-05Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR96402-05Size:100 g

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CAS Number

1187-87-7

MDL Number

MFCD18205964

Purity

98%

Smiles

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

Chemical Information

5-Methyl-3-methylene-2-hexanone

CAS Number	1187-87-7
PubChem CID	14473
IUPAC Name	5-methyl-3-methylidenehexan-2-one
Molecular Formula	C8H14O
Molecular Weight	126.20
XLogP	2.1
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	123

SMILES

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

InChI

InChI=1S/C8H14O/c1-6(2)5-7(3)8(4)9/h6H,3,5H2,1-2,4H3

InChIKey

AGMJVYMZEAWWND-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1187-87-7

CID: 14473

Formula: C8H14O

MW: 126.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.20
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	126.104465066
Monoisotopic Mass	126.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	123
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

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