2,2-Dimethyl-3-heptanone

CAT: 0127-OR1046766-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1046766-01Size:100 mg

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CAS Number

19078-97-8

MDL Number

MFCD00027238

Purity

95%

Smiles

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

Chemical Information

2,2-Dimethyl-3-heptanone

CAS Number	19078-97-8
PubChem CID	140472
IUPAC Name	2,2-dimethylheptan-3-one
Molecular Formula	C9H18O
Molecular Weight	142.24
XLogP	2.7
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	108

SMILES

CCCCC(=O)C(C)(C)C

InChI

InChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5-7H2,1-4H3

InChIKey

ZLMHETMAEHQFHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19078-97-8

CID: 140472

Formula: C9H18O

MW: 142.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.24
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	142.135765193
Monoisotopic Mass	142.135765193
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	108
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
TRC-D461868-1G	2,4-Dimethyl-3-heptanone
1028F 02500	2,6-Dimethyl-4-Heptanone (Sum Of 2,6- Dimethyl-4-Heptanone & 4,6-Dimethyl-2- Heptanone) 90%
RG-A260462-01	2,6-Dimethyl-4-Heptanone
TRC-H281505-50G	2-Heptanone
D40660	2,6-Dimethyl-4-heptanone 80%
266244-01	3-Butyl-2-heptanone
GTR19243238-01	2-Methyl-3-heptanone
AR-M02587-01	2, ?6-?dichloro-?2, ?6-?dimethyl-4-?heptanone
D462235	3-[(Dimethylamino)methyl]-2-heptanone
H01600-01	2-Heptanone 98%