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3- (Hydroxymethyl) cyclopentanone

CAT: 0926-FH15931Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FH15931Size:1 mg
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CAS Number
113681-11-1
MDL Number
MFCD23160386
Smiles
C1CC (=O) C[C@H]1CO
Molecular Formula
C6H10O2
Molecular Weight
114.14 g/mol
Controlled
No

Chemical Information

3-(Hydroxymethyl)cyclopentanone
CAS Number113681-11-1
PubChem CID10931404
IUPAC Name(3S)-3-(hydroxymethyl)cyclopentan-1-one
Molecular FormulaC6H10O2
Molecular Weight114.14
XLogP-0.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity98
SMILES
C1CC(=O)C[C@H]1CO
InChI
InChI=1S/C6H10O2/c7-4-5-1-2-6(8)3-5/h5,7H,1-4H2/t5-/m0/s1
InChIKey
ZUDJASYMJNCZKF-YFKPBYRVSA-N
Chemical Structure
2D Structure
2D structure of 3-(Hydroxymethyl)cyclopentanone
CAS: 113681-11-1
CID: 10931404
Formula: C6H10O2
MW: 114.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.14
XLogP3-0.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass114.068079557
Monoisotopic Mass114.068079557
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.7
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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