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Cyclohexanecarboxylic Acid

CAT: 0127-BUP18049Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
98-89-5
Purity
=98%
Smiles
OC(=O)C1CCCCC1

Chemical Information

Cyclohexanecarboxylic acid

Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.

CAS Number98-89-5
PubChem CID7413
IUPAC Namecyclohexanecarboxylic acid
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP1.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity103
SMILES
C1CCC(CC1)C(=O)O
InChI
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyclohexanecarboxylic acid
CAS: 98-89-5
CID: 7413
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity103
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes