1-Propylazepan-2-one

CAT: 0127-OR1058149-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1058149-01Size:100 mg

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CAS Number

52644-85-6

MDL Number

MFCD30547722

Purity

97%

Smiles

O=C1N(CCC)CCCCC1

Chemical Information

1-Propylazepan-2-one

CAS Number	52644-85-6
PubChem CID	12833260
IUPAC Name	1-propylazepan-2-one
Molecular Formula	C9H17NO
Molecular Weight	155.24
XLogP	1.2
Topological Polar Surface Area	20.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	134

SMILES

CCCN1CCCCCC1=O

InChI

InChI=1S/C9H17NO/c1-2-7-10-8-5-3-4-6-9(10)11/h2-8H2,1H3

InChIKey

BWISIXSYQURMMY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52644-85-6

CID: 12833260

Formula: C9H17NO

MW: 155.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.24
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	155.131014166
Monoisotopic Mass	155.131014166
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	134
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
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PC111655-01	1-Cyclohexyl-2,2,2-trifluoroethan-1-one
PC1002789-01	1-Cyclopentyl-2,2,2-trifluoroethan-1-one

Catalog	Name
KHC80660-01	2,2-Difluorocyclooctan-1-one
NQC83051-01	2,2-Difluorocyclononan-1-one
NCA70348-01	2,2-Dimethoxycyclobutan-1-one
D7470-01	2,2-Dimethylcyclopentan-1-One
NBA46113-01	2,2-Dimethoxycyclohexan-1-one
HAA22852-01	2,2-Dimethylcycloheptan-1-one
BAA19214-01	2,2-Dimethylcyclobutan-1-one
FAA77426-01	1,1-Diethoxypropan-2-one
RG-D090355-01	1,1-Dichloropropan-2-One
PCA33083-01	1- (2-Hydroxyethyl) -1,2-dihydropyridin-2-one