7-Methyloxepan-2-one

CAT: 0926-CAA54959-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-CAA54959-01Size:50 mg

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CAS Number

2549-59-9

MDL Number

MFCD28654395

Smiles

CC1CCCCC (=O) O1

Molecular Formula

C7H12O2

Molecular Weight

128.17 g/mol

Controlled

Chemical Information

7-Methyl-2-oxepanone

CAS Number	2549-59-9
PubChem CID	543693
IUPAC Name	7-methyloxepan-2-one
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	1.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	109

SMILES

CC1CCCCC(=O)O1

InChI

InChI=1S/C7H12O2/c1-6-4-2-3-5-7(8)9-6/h6H,2-5H2,1H3

InChIKey

WZRNGGFHDMOCEA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2549-59-9

CID: 543693

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	109
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
UFC04051-01	4-Methyloxepan-4-ol
ACA77502-01	7-Bromoheptan-2-one
FH24500-01	7-Hydroxyquinoline- (1H) -2-one
FCA68730-01	7-Methoxyquinoxalin-2 (1H) -one
QDA20396-01	3,7-Dimethylazepan-2-one
DAA66460-01	Oct-7-en-2-one
YAA87222-01	4,7-Dichloroindolin-2-one
JBA39200-01	2,2,7,7-Tetramethyl-1,4-diazepan-5-one
KAA21802-01	Bicyclo[2.2.1]heptan-7-one
YAA98126-01	7-Methoxy-1,2-dihydroquinolin-2-one

Catalog	Name
OR1047702-01	5-Methyloxepan-2-one
OR1060223-01	7-isopropylindolin-2-one
OR93294-01	7-Bromochroman-2-one
OR1031136-01	7-Aminoindolin-2-one
OR76235-01	7-Methylindolin-2-one
OR94434-01	7-Hydroxychroman-2-one
OR1054125	7-Bromoheptan-2-one
OR1071535-01	7-Phenylazepan-2-one
OR1005706	7-Hydroxyindolin-2-one
OR24949	1,7,7-trimethylbicyclo[2.2.1]heptan-2-one