2,2-Dimethylpentan-3-one

CAT: 0127-OR29023-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR29023-01Size:250 mg

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CAS Number

564-04-5

Synonyms

2,2-Dimethyl-3-oxopentane, Ethyl tert-butyl ketone

MDL Number

MFCD00039918

Purity

=95%

Smiles

CCC(=O)C(C)(C)C

Chemical Information

2,2-Dimethyl-3-pentanone

CAS Number	564-04-5
PubChem CID	136363
IUPAC Name	2,2-dimethylpentan-3-one
Molecular Formula	C7H14O
Molecular Weight	114.19
XLogP	1.8
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	87

SMILES

CCC(=O)C(C)(C)C

InChI

InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3

InChIKey

VLNUTKMHYLQCQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 564-04-5

CID: 136363

Formula: C7H14O

MW: 114.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	114.19
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	114.104465066
Monoisotopic Mass	114.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	87.1
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
OR42127	2,4-Dimethylpentan-3-one
OR0844-01	4,4-Dimethylpentan-2-one
OR1010065-01	2,4-Dimethylpentan-3-Ol
OR1061866-01	(2,2-Dimethylpentan-3-yl) hydrazine hydrochloride
OR1042498-01	2,4-Dimethylpentan-3-amine hydrochloride
OR1097424-01	3- (3-bromophenyl) -2,4-dimethylpentan-3-ol
PC1013781-01	3- (3-bromo-2-fluorophenyl) -2,4-dimethylpentan-3-ol
OR1069579-01	(S) -3-Amino-2,4-dimethylpentan-2-ol
OR1096378-01	3- (4-chlorophenyl) -2,4-dimethylpentan-3-ol
OR1080167-01	3- (4-bromophenyl) -2,4-dimethylpentan-3-ol

Catalog	Name
sc-506776	2,2-Dimethylpentan-3-one
IDA39182-01	1-Chloro-3,3-dimethylpentan-2-one
AQ A2 0076-01	[4- (2,4-dimethylpentan-3-ylazaniumylidene) -2,2-dimethylpentan-3-yl] sulfate
EAA95778-01	3-Bromo-4,4-dimethylpentan-2-one
FDD55345-01	3,3-Dimethylpentan-2-amine hydrochloride
CKA93580-01	1- (2-Bromophenyl) -4,4-dimethylpentan-3-one
SBA32858-01	1-Amino-2,3-dimethylpentan-2-ol
PED67196-01	3,3-Difluoro-2,2-dimethylpentan-1-ol
VAD19338-01	3,3-Difluoro-2,2-dimethylpentan-1-amine
AQ A2 0075-01	(3-bromo-4,4-dimethylpentan-2-ylidene) - (2,4-dimethylpentan-3-yl) azanium perchlorate