4-Cyclohexylbenzoic acid

CAT: 0127-OR54363-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR54363-01Size:1 g

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CAS Number

20029-52-1

Synonyms

(4-Carboxyphenyl) cyclohexane

MDL Number

MFCD00039459

Purity

98%

Smiles

OC(=O)c1ccc(cc1)C2CCCCC2

Chemical Information

4-Cyclohexylbenzoic acid

CAS Number	20029-52-1
PubChem CID	88337
IUPAC Name	4-cyclohexylbenzoic acid
Molecular Formula	C13H16O2
Molecular Weight	204.26
XLogP	4.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	211

SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

InChIKey

QCIWHVKGVVQHIY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20029-52-1

CID: 88337

Formula: C13H16O2

MW: 204.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.26
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	204.115029749
Monoisotopic Mass	204.115029749
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	211
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

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Catalog	Name
sc-267479	4-Cyclohexylbenzoic acid
XDA02348	2-Cyclohexylbenzoic Acid
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MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
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sc-262191	4,4,4-Trifluorobutyric acid
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FD22559-01	4,4'-Dithiobisbenzoic acid
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