3,3,5-Trimethylcyclohexanone

CAT: 0926-AAA87394-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-AAA87394-01Size:0.25 g

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CAS Number

873-94-9

MDL Number

MFCD00019466

Smiles

CC1CC (=O) CC (C1) (C) C

Molecular Formula

C9H16O

Molecular Weight

140.23 g/mol

Controlled

Chemical Information

3,3,5-Trimethylcyclohexanone

structure in first source

CAS Number	873-94-9
PubChem CID	13398
IUPAC Name	3,3,5-trimethylcyclohexan-1-one
Molecular Formula	C9H16O
Molecular Weight	140.22
XLogP	2.2
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	147

SMILES

CC1CC(=O)CC(C1)(C)C

InChI

InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3

InChIKey

POSWICCRDBKBMH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 873-94-9

CID: 13398

Formula: C9H16O

MW: 140.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	140.22
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	140.120115130
Monoisotopic Mass	140.120115130
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	147
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
IBA54318-01	2,5,5-Trimethylcyclohexanone
AAA93348-01	Cis-3,3,5-Trimethylcyclohexanol
RHA09297-01	3,3,5-Trimethylcyclohexane-1-carbonitrile
FP30055-01	Perfluoro-1,3,5-trimethylcyclohexane
XJB28813-01	3-Bromo-1,1,5-trimethylcyclohexane
FB30802-01	1,1-Bis (4-hydroxyphenyl) -3,3,5-trimethylcyclohexane
GCA93345-01	Rac- (1R,5S) -3,3,5-Trimethylcyclohexane-1-carboxylic acid
IBA28452-01	3,3',5,5'-Tetrachlorobiphenyl
HGA94317-01	3,3,5,5-Tetramethylazepane
AAA38617-01	3',3'',5',5''-Tetraiodophenolphthalein

Catalog	Name
TRC-T235866-500MG	3,3,5-Trimethylcyclohexanone
T27215-01	3,3,5-Trimethylcyclohexanone 92%
419438-01	2,2,6-Trimethylcyclohexanone
T27205-01	2,2,6-Trimethylcyclohexanone 95%
021442	3,5,3’,5’-Tetrachlorobisphenol A
426878-01	3,3',5,5'-Tetraisopropyldiphenoquinone
HY-D0912	3,3',5,5'-Tetraethylbenzidine
sc-209721B	3,5,3',5'-Tetrachlorobisphenol A
sc-208442D	3,3',5,5'-Tetramethylbenzidine
sc-206023B	3′,3′′,5′,5′′-Tetraiodophenolsulfonephthalein