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cis-Aconitic Acid

CAT: 0572-TRC-A189890-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A189890-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
585-84-2
Synonyms
1-Propene-1,2,3-tricarboxylic acid, (1Z)-; 1-Propene-1,2,3-tricarboxylic acid, (Z)- (8CI); (1Z)-1-Propene-1,2,3-tricarboxylic acid; (Z)-Aconitic acid; NSC 227901; cis-Aconitic acid
Hazard Statement
Causes mild skin irritation.
Purity
>95% (HPLC)
Smiles
OC(=O)C\C(=C\C(=O)O)\C(=O)O
Molecular Formula
C6 H6 O6
Molecular Weight
174.11
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Additionnal Information
IUPAC name: (Z)-prop-1-ene-1,2,3-tricarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

cis-Aconitic acid

Cis-aconitic acid is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).

CAS Number585-84-2
PubChem CID643757
IUPAC Name(Z)-prop-1-ene-1,2,3-tricarboxylic acid
Molecular FormulaC6H6O6
Molecular Weight174.11
XLogP-1
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity251
SMILES
C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKey
GTZCVFVGUGFEME-IWQZZHSRSA-N
Chemical Structure
2D Structure
2D structure of cis-Aconitic acid
CAS: 585-84-2
CID: 643757
Formula: C6H6O6
MW: 174.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.11
XLogP3-1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass174.01643791
Monoisotopic Mass174.01643791
Topological Polar Surface Area112 Ų
Heavy Atom Count12
Formal Charge0
Complexity251
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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