2,4,4-Trimethylpentanal

CAT: 0926-SAA41446-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-SAA41446-01Size:50 mg

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CAS Number

17414-46-9

MDL Number

MFCD19300779

Smiles

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

Molecular Formula

C8H16O

Molecular Weight

128.21 g/mol

Controlled

Chemical Information

2,4,4-Trimethylpentanal

CAS Number	17414-46-9
PubChem CID	13511913
IUPAC Name	2,4,4-trimethylpentanal
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	89

SMILES

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

InChI

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

InChIKey

PJLOOIXLBYOPHW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17414-46-9

CID: 13511913

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	89.2
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
FAA90485-01	2-[4- (2,4,4-Trimethylpentan-2-yl) phenoxymethyl]oxirane
FT133303-01	2,4,4-Trimethylpentan-1-ol
FCA00744-01	2-Bromo-2,4,4-trimethylpentan-3-one
LDA37552-01	1- (2,4,4-Trimethylpentan-2-yl) piperazine
UUA76986-01	1- (2,4,4-Trimethylpentan-2-yl) piperidin-4-one
JEA38736-01	2,4,4-Trimethylpentane-1,3-diol
DWB24440-01	4-[4- (2,4,4-Trimethylpentan-2-yl) phenoxy]butan-1-ol
FAA85736	2,2,4-Trimethylpentan-3-one
BFC32540-01	2,2,4-Trimethylpentan-1-amine hydrochloride
QAA90429-01	3-Amino-2,2,4-trimethylpentan-1-ol

Catalog	Name
RG-A262649-01	3-Hydroxy-2,2,4-Trimethylpentanal
PC1008376-01	2,2,2-Trifluoroethyl 4,4,4-trifluorobutyrate
AR-A05563-01	2,4,4,4-Tetrachlorobutanenitrile
PC450330	2,2,3,3,4,4,4-Heptafluorobutyl 2,2,3,4,4,4-hexafluorobutyl carbonate
PC107391	4- (2,2,3,4,4,4-Hexafluorobutoxy) benzonitrile
PC106859	2,2,3,4,4,4-Hexafluorobutoxybenzene
PC107393	4- (2,2,3,4,4,4-Hexafluorobutoxy) phenol
PC107390	4- (2,2,3,4,4,4-Hexafluorobutoxy) aniline
JH16940	1- (2,4,4-trimethylpentan-2-yl) -4-[4- (2,4,4-trimethylpentan-2-yl) phenoxy]benzene
419555-01	2,2′,4,4′-Tetrahydroxybenzophenone