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1,2-Cyclohexanedicarboxylic Acid

CAT: 0572-TRC-C992570-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C992570-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1687-30-5
Synonyms
1,2-Cyclohexanedicarboxylic Acid; 1,2-Cyclohexanedicarboxylic acid; 1,2-Benzenedicarboxylic acid, hexahydro-; Hexahydrophthalic acid; NSC 239117
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(=O)C1CCCCC1C(=O)O
Molecular Formula
C8 H12 O4
Molecular Weight
172.179
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
Additionnal Information
IUPAC name: cyclohexane-1,2-dicarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,2-Cyclohexanedicarboxylic acid

a major metabolite of hexahydrophthalic anhydride

CAS Number1687-30-5
PubChem CID15522
IUPAC Namecyclohexane-1,2-dicarboxylic acid
Molecular FormulaC8H12O4
Molecular Weight172.18
XLogP0.9
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
C1CCC(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey
QSAWQNUELGIYBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Cyclohexanedicarboxylic acid
CAS: 1687-30-5
CID: 15522
Formula: C8H12O4
MW: 172.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.18
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass172.07355886
Monoisotopic Mass172.07355886
Topological Polar Surface Area74.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity177
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
269527-01Cis-1,2-Cyclohexanedicarboxylic acid
sc-280145Trans-1,2-Cyclohexanedicarboxylic acid
sc-2649801,1-Cyclohexanedicarboxylic acid
268997-011,3-Cyclohexanedicarboxylic acid
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FC20696(R, R) -1,2-Cyclohexanedicarboxylic acid
sc-287417(1S,2S) -1,2-Cyclohexanedicarboxylic Acid
410610-011,2-Cyclohexanedicarboxylic Acid 1,2-Dinonyl Ester
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