Cyclohexanone

CAT: 0203-10113-75Size: 500 mLDry Ice: NoHazardous: Yes

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CAT#:0203-10113-75Size:500 mL

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CAS Number

108-94-1

UN Code

1915

Purity

≧ 98.0% (GC)

Storage Conditions

Room Temperature

Grade

EP (Extra Pure Reagent)

Chemical Information

Cyclohexanone

Cyclohexanone is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite.

CAS Number	108-94-1
PubChem CID	7967
IUPAC Name	cyclohexanone
Molecular Formula	C6H10O
Molecular Weight	98.14
XLogP	0.8
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	7
Formal Charge	0
Complexity	68

SMILES

C1CCC(=O)CC1

InChI

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 108-94-1

CID: 7967

Formula: C6H10O

MW: 98.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	98.14
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	98.073164938
Monoisotopic Mass	98.073164938
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	68.2
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